diff options
author | V3n3RiX <venerix@koprulu.sector> | 2022-10-20 07:59:50 +0100 |
---|---|---|
committer | V3n3RiX <venerix@koprulu.sector> | 2022-10-20 07:59:50 +0100 |
commit | 2eda3a3b8ebdb3fc8552feb6f49e466d3bc8e88c (patch) | |
tree | 69a469da2fa8c3f4920325ac5595300929f5d884 /sci-chemistry | |
parent | 9ed0c42eb618229fa6f45e10155ee535e1f605a2 (diff) |
gentoo auto-resync : 20:10:2022 - 07:59:49
Diffstat (limited to 'sci-chemistry')
-rw-r--r-- | sci-chemistry/Manifest.gz | bin | 10196 -> 10185 bytes | |||
-rw-r--r-- | sci-chemistry/clashlist/Manifest | 2 | ||||
-rw-r--r-- | sci-chemistry/clashlist/metadata.xml | 14 | ||||
-rw-r--r-- | sci-chemistry/cluster/Manifest | 2 | ||||
-rw-r--r-- | sci-chemistry/cluster/metadata.xml | 16 | ||||
-rw-r--r-- | sci-chemistry/nmrglue/Manifest | 2 | ||||
-rw-r--r-- | sci-chemistry/nmrglue/metadata.xml | 30 | ||||
-rw-r--r-- | sci-chemistry/pdbcat/Manifest | 2 | ||||
-rw-r--r-- | sci-chemistry/pdbcat/metadata.xml | 30 | ||||
-rw-r--r-- | sci-chemistry/pdbmat/Manifest | 2 | ||||
-rw-r--r-- | sci-chemistry/pdbmat/metadata.xml | 26 | ||||
-rw-r--r-- | sci-chemistry/suitename/Manifest | 2 | ||||
-rw-r--r-- | sci-chemistry/suitename/metadata.xml | 26 | ||||
-rw-r--r-- | sci-chemistry/tm-align/Manifest | 2 | ||||
-rw-r--r-- | sci-chemistry/tm-align/metadata.xml | 28 | ||||
-rw-r--r-- | sci-chemistry/wxmacmolplt/Manifest | 2 | ||||
-rw-r--r-- | sci-chemistry/wxmacmolplt/metadata.xml | 4 |
17 files changed, 95 insertions, 95 deletions
diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz Binary files differindex a8cafa4ae703..6f18551a72a5 100644 --- a/sci-chemistry/Manifest.gz +++ b/sci-chemistry/Manifest.gz diff --git a/sci-chemistry/clashlist/Manifest b/sci-chemistry/clashlist/Manifest index e80520a70c48..2265366de821 100644 --- a/sci-chemistry/clashlist/Manifest +++ b/sci-chemistry/clashlist/Manifest @@ -1,3 +1,3 @@ DIST molprobity-3.17.tgz 26429898 BLAKE2B f2ed8f71c4f71c19aac6278eed40cba0db53e88dc1be7ccb6e3e831d4202456822efe93ded2cc8ca3226efb9ef10999895b191e8b5d5188d577b78c9fa5a8c66 SHA512 a6e986f285ff7e8d167e2d1c935a55b080446c9809d352c95e2ffa32265892b59cd1611730e75ca88aa28387495d3ebd84226e1a9cdd33f0b27b1a8a1b6a469f EBUILD clashlist-3.17-r1.ebuild 650 BLAKE2B 157db4a2b157a5da8046925420e7b1f0ed5e2dbc3fae07df137e676dadfb89d0710229e4562fca87a97348ba002a5daed25f435f246d03aeab267eebaf1b905e SHA512 96c83e6ea78acec35cb235722600f2bdbf3492e4b99f3dff9582ea05fe92fcc981ce0669bd729d1dd97f0d891a3a12f92d46b05f3b6274f835568d4af6d15a33 -MISC metadata.xml 724 BLAKE2B 61f63b6348ac629909a025bddeb3fc5c99c353a316c343a90abb156372f37faf071f691ebb25b139739d8de5c920e1452fd5598106adb291e500038d4aa2f1a4 SHA512 d1890637c3873832aa55e249a76f25ae328a4d4980c17c6fc8405e6440f3a6d45e808d5eea2487684a99e082df1e5918efc6274b4443b7de000aff6843076d8d +MISC metadata.xml 731 BLAKE2B a5863a1f6746cd022f4ab9fe2d7b4c940f2499753c7472a5ba2a54b187385ffce478c4c57119b0a3c94e97f1c7b4996a4d2c6bdcccdcea89286fa693a53dab36 SHA512 8e0ce5f632fbba45e38022e72de42e7d07d6f95ff638106391565e9b7301a4f4863cdf6d8aaa26d485e967ab0b9ac1250807d2c61a528cc3a5635a09855463fd diff --git a/sci-chemistry/clashlist/metadata.xml b/sci-chemistry/clashlist/metadata.xml index b9fcbfc541cd..64ef25fc38ad 100644 --- a/sci-chemistry/clashlist/metadata.xml +++ b/sci-chemistry/clashlist/metadata.xml @@ -6,11 +6,11 @@ <name>Gentoo Chemistry Project</name> </maintainer> <longdescription> -Clashlist is a simple UNIX script which uses the awk facility along with -the programs Probe and Cluster to build lists of van der Waals clashes -from an input PDB-format molecular data file (with H atoms). These lists -are organized such that collections of interacting residues are grouped -together, sorted by the worst clash. For the purposes of this analysis, -a clash is defined as a van der Waals overlap >= 0.4 A. -</longdescription> + Clashlist is a simple UNIX script which uses the awk facility along with + the programs Probe and Cluster to build lists of van der Waals clashes + from an input PDB-format molecular data file (with H atoms). These lists + are organized such that collections of interacting residues are grouped + together, sorted by the worst clash. For the purposes of this analysis, + a clash is defined as a van der Waals overlap >= 0.4 A. + </longdescription> </pkgmetadata> diff --git a/sci-chemistry/cluster/Manifest b/sci-chemistry/cluster/Manifest index c89146efc997..abfd6db74ebd 100644 --- a/sci-chemistry/cluster/Manifest +++ b/sci-chemistry/cluster/Manifest @@ -2,4 +2,4 @@ AUX 1.3.081231-includes.patch 245 BLAKE2B 6bbe0621d49bc7af8091a5594ebcd52d29d99c AUX 1.3.081231-ldflags.patch 842 BLAKE2B 67085c3dd9ca5e97b28481fbf06a0f9b6294bd519eb3639c54b10cd9b11a4c44a48dbfa907cdf9ff8ec68761164e82d415c44ad0c3a551842416759c76d4b7a9 SHA512 9937f88e65ae94595ba2889e7f57d3b295e025d2ebd83817300a7f74a674fab84358e3b7fc9619ba473c586c51bd106e303b096cdb267d8fda05670f7815e9e4 DIST cluster.1.3.081231.src.tgz 8860 BLAKE2B 4bfc6fe9efa3dbde106ad12df7b23990a748fee5446f16fe4e3cf9232697313bd513366a2283ac732cf0c7306ac65af578155328d0b04e4b5b99536553c9b903 SHA512 af5851ef467458d45ee5f2309c6344ae16145ac371a1b9d0a3d8b5769a18b98877cf7cb65b85f71108d927b0e6c363e06b85a67e7cb2e5e0b41af375cb2db7ac EBUILD cluster-1.3.081231-r1.ebuild 655 BLAKE2B a97073c0f49b08a1183f1459c439194773c6deff4e40c86bbd84cf5445a17157aa6cc771926d4b39d8519f086df4b2e6fc8673f5c1581dbe5805fd210c1f2270 SHA512 240111447ab33153123bd4c2ba17be974e495fb37fa6af000b3439adcae24624f9f030442d15c5fd2b40930b0f5befb7dc51b68d4952740a2cf0897a35259774 -MISC metadata.xml 662 BLAKE2B 66db8e72eb84b709acc99788eaa9be84f4427db7cafb71acafae25f7bfe4dc42e54a9249d2adb58c35c2a0a815012e6fcb131de953791a9b8465b038da1e3836 SHA512 139bb6061d66da9e10c479d02c0df1df6f296d423dfc0db33c8eb76706888a8eccab587fe81269a3d90020425953c5cbe32bf94ef0b3ad157dabe25446fd5df2 +MISC metadata.xml 678 BLAKE2B fc060fb969b660db3e27ff534b6c3a8b41b4d8e1f537d99d5858691587541224596210a278945ace78694030934344966bcb580e4e89730c122ad82143269021 SHA512 94cb1c446ec846342fd70008802adde5fad93e183b2aa3b6c10976f9e3bd95d2c34f876d58ea694f143530f45a08fddc918d8d9026929230daceb4e458df1fa3 diff --git a/sci-chemistry/cluster/metadata.xml b/sci-chemistry/cluster/metadata.xml index 40e82f448b5d..818c6312ce9e 100644 --- a/sci-chemistry/cluster/metadata.xml +++ b/sci-chemistry/cluster/metadata.xml @@ -6,13 +6,13 @@ <name>Gentoo Chemistry Project</name> </maintainer> <longdescription> -Cluster is a simple UNIX C++ program to build lists of collections -of interacting items from records containing interacting pairs -and larger fragments. + Cluster is a simple UNIX C++ program to build lists of collections + of interacting items from records containing interacting pairs + and larger fragments. -It reads in lines consisting of two or more names and output -connected clusters of names. Each line of output is -prefixed with a cluster number, the size of the cluster -and an optional name string. -</longdescription> + It reads in lines consisting of two or more names and output + connected clusters of names. Each line of output is + prefixed with a cluster number, the size of the cluster + and an optional name string. + </longdescription> </pkgmetadata> diff --git a/sci-chemistry/nmrglue/Manifest b/sci-chemistry/nmrglue/Manifest index c3bdeabf1490..c9891f92a778 100644 --- a/sci-chemistry/nmrglue/Manifest +++ b/sci-chemistry/nmrglue/Manifest @@ -2,4 +2,4 @@ DIST nmrglue-0.7.tar.gz 166596 BLAKE2B 769dbe1330a2b610393cea07edcb7c997d219038e DIST nmrglue-0.9.tar.gz 14916942 BLAKE2B febe5c25a05474242654a63617388b4e65310050d07263cf6dd173ac75579c75b8b3238d7a20fe7e535ee43fe53828fe6776f18cc781c24ac571d58a1110314c SHA512 8e20a53cf53df6fb0f0ddba1361b1ead0f03c5cdd34cc7199fb9d6727060596a1f79c5c0139dd978f6b09551216a0042e8858603ce4c9b1f4063f04e06d912e5 EBUILD nmrglue-0.7.ebuild 596 BLAKE2B b6259e5773b6b57d174937605a0eb96dbc902d240c941526e4fffc62b8a31b2eef165fac6b262ad56bb1649ce22f2e7455a81f0673597da8779576a3e83a6bfb SHA512 c6291e9966e67df4d053d6029c7452bdef69106053ad55aa83e033a76cc3dbb2d6c98a8a6d08a4e038d1d2b339e941cf540f29c279f43a69946a513e60052067 EBUILD nmrglue-0.9.ebuild 802 BLAKE2B ae9f15af9ba59bb6d8d43edf59f70d078a939c607c5775ab2da99a0b166c1d3531ab473ed61a64d4ed130e0124947ec568dc561e6f1a0f2384304d2e61ef9e4e SHA512 6add963c1a1672c64b54133192dd5299d0c9ec16dab585d4aca99ef6e4bbd709e23ba28616d862d6a9107a8354942fb78bc40fdb393364ee6c06f63c6cc9bae7 -MISC metadata.xml 1339 BLAKE2B 629b015245457db2ca3d5c8ee1a6a21393a312130e2fafc352531dddd281025bc59cde411275eba0a5620ac8e33cc365c223f1a7bf598b3111335aea9020c1d0 SHA512 24b469373599ff8b4b211e566be408fc629f6e6b55d0c6ef6a4a3c7e722da6fa499dd373b771682db23795cc5ba75e155eaa4c5bae98d030907af60ec57689e8 +MISC metadata.xml 1359 BLAKE2B 2af5f4f21a0e3a531df1f10709c7830fa23e54d0cadd03f08dcb4f4f44aaccb04078e4908e1503185c5ab5bbb3ad22d6a4f3dc88e7a38ca0866c62dba4b699b4 SHA512 0a139395593cc7162d852be49f3c89d109235da0d667131d0268fbf37ba39933951fe404aac5a71548b8d46cf157b63572f57ad47877bb349a7a42ac762ee4e4 diff --git a/sci-chemistry/nmrglue/metadata.xml b/sci-chemistry/nmrglue/metadata.xml index 71d8eb79fc18..83de058dacf2 100644 --- a/sci-chemistry/nmrglue/metadata.xml +++ b/sci-chemistry/nmrglue/metadata.xml @@ -6,23 +6,23 @@ <name>Gentoo Chemistry Project</name> </maintainer> <longdescription> -Nmrglue has the ability to read, write and convert between a number of NMR file -formats including Agilent/Varian, Bruker, NMRPipe, Sparky, SIMPSON, Rowland NMR -Toolkit files. The files, which are represented in Python as dictionaries of -spectral parameters and NumPy ndarray objects, can be easily examined, modified -and processed as desired. + Nmrglue has the ability to read, write and convert between a number of NMR file + formats including Agilent/Varian, Bruker, NMRPipe, Sparky, SIMPSON, Rowland NMR + Toolkit files. The files, which are represented in Python as dictionaries of + spectral parameters and NumPy ndarray objects, can be easily examined, modified + and processed as desired. -Nmrglue provides a number of functions for processing NMR data such as -apodization, spectral shifting, Fourier and other transformations, baseline -smoothing and flattening, and linear prediction modeling and extrapolation. -In addition new processing schemes can be implemented easily using the nmrglue -provided functions and the multitude of numerical routines provided by the NumPy -and SciPy packages. + Nmrglue provides a number of functions for processing NMR data such as + apodization, spectral shifting, Fourier and other transformations, baseline + smoothing and flattening, and linear prediction modeling and extrapolation. + In addition new processing schemes can be implemented easily using the nmrglue + provided functions and the multitude of numerical routines provided by the NumPy + and SciPy packages. -When used in conjunction with the matplotlib (or other) python plotting library -nmrglue can be used to create publication quality figures of NMR spectrum or -examine data interactively. -</longdescription> + When used in conjunction with the matplotlib (or other) python plotting library + nmrglue can be used to create publication quality figures of NMR spectrum or + examine data interactively. + </longdescription> <upstream> <remote-id type="github">jjhelmus/nmrglue</remote-id> </upstream> diff --git a/sci-chemistry/pdbcat/Manifest b/sci-chemistry/pdbcat/Manifest index d236b76b694a..bd1353a02502 100644 --- a/sci-chemistry/pdbcat/Manifest +++ b/sci-chemistry/pdbcat/Manifest @@ -2,4 +2,4 @@ AUX CMakeLists.txt 172 BLAKE2B 465647d1cff64bf52a75f35e9783bf7f9b80f214e0e950edb AUX pdbcat-1.3-gcc.patch 423 BLAKE2B 513fc1d200eb1abc4103e813f5b8a666c7cbb20d97c7da5381edbe33a75353b6b17659593196ee7be0197ac08546705901f02be77d733bfe68eaae5cdbc0d2fd SHA512 0a4b85ad2a4ec8014829e0c1449aecc90d65b57c4d0062ecd537991219c58c75dce138d901718a790c014d240afa9a063d46db5625d1e1c50727f1b1e468b032 DIST pdbcat-1.3.tar.gz 12750 BLAKE2B 45a229af85665bcdc82d8407eab69e2a3827988202401a2d1c5201647ececc76d4c5c908e001305fcb12b5dc0f5788989aa3fb87840711c9970db571c3bd263d SHA512 369ac0c4c1d8396eaa0450feb9852d2d75ebd9862a2e403ccd42a2801e924f99c28c5d71c0b66feb4588076a8948b503823d2c75420128dd04d020253f821f4c EBUILD pdbcat-1.3-r1.ebuild 570 BLAKE2B 2718288c6ea56aaea1cbea794235bdcfa7d9a48e649fddf528aa7ed0e3ea5888302bc08d34e7f1d91f9e65ad13a440ec251f1d144bd0d5f8e81a03c7e68f2085 SHA512 c10fc1c109b77f365ce48bcdf1afff0b527d819909648a3b7344177b51d5556efe2af342dd80a9e5ec16c952d0e3121acede649bafa20dbc45fb00743e32baa5 -MISC metadata.xml 1146 BLAKE2B 5111c6f43451b97682372f3cab46e82d8d07411c5ad8da3295aaf4fe36d1303672e4902d0854e9911188a3b44ecb989da39f6650be04633868b7e97783ffea65 SHA512 4c757ff166a83fe0dc2785800de45fea3cb6eb631facff0f87c4ca1c13085eb3984e2f38b2319471169461b01e6260d6f5c87af18e4c407fea35b38899905e99 +MISC metadata.xml 1176 BLAKE2B ea425268e7b7c600f70131af08511a1cc200cad874c5a418bb85b8eca475d975d79268cd3305c606d10b1f4590a1ac63629ba1a61a8444506bb9c230539de02a SHA512 44bfbd5f69f86c93fe12ef80afa5b9ee0cf966273c19052a9309a9b24370290f2dd91cd36096fde92b57643387839d45eb5fa2b91a425ca4a24a0943fd4c1104 diff --git a/sci-chemistry/pdbcat/metadata.xml b/sci-chemistry/pdbcat/metadata.xml index ad3b3d086c24..9f9da7cbec86 100644 --- a/sci-chemistry/pdbcat/metadata.xml +++ b/sci-chemistry/pdbcat/metadata.xml @@ -6,19 +6,19 @@ <name>Gentoo Chemistry Project</name> </maintainer> <longdescription> -The Brookhaven Protein Data Bank stores atomic coordinate information -for protein structures in a column based format. This is designed to -be read easily read by FORTRAN programs. Indeed, if you get the -format description (from anonymous ftp to ftp.pdb.bnl.gov, the file -/pub/format.desc.ps) they show the single input line needed to read -each record type. -However, I am a C/C++ programmer in the Unix environment. It is a -easier for me to deal with field based input than column based ones. -If the fields are white space delimited I can easily use awk and perl -to manipulate the coordinate information. So I needed some way to -convert the ATOM and HETATM records of PDB files from the standard -column based format to a field based one and back again. It needed -to denote missing fields if they exist. -That converter is `pdbcat'. -</longdescription> + The Brookhaven Protein Data Bank stores atomic coordinate information + for protein structures in a column based format. This is designed to + be read easily read by FORTRAN programs. Indeed, if you get the + format description (from anonymous ftp to ftp.pdb.bnl.gov, the file + /pub/format.desc.ps) they show the single input line needed to read + each record type. + However, I am a C/C++ programmer in the Unix environment. It is a + easier for me to deal with field based input than column based ones. + If the fields are white space delimited I can easily use awk and perl + to manipulate the coordinate information. So I needed some way to + convert the ATOM and HETATM records of PDB files from the standard + column based format to a field based one and back again. It needed + to denote missing fields if they exist. + That converter is `pdbcat'. + </longdescription> </pkgmetadata> diff --git a/sci-chemistry/pdbmat/Manifest b/sci-chemistry/pdbmat/Manifest index de4213c342e2..b3f058c64dfe 100644 --- a/sci-chemistry/pdbmat/Manifest +++ b/sci-chemistry/pdbmat/Manifest @@ -1,4 +1,4 @@ AUX CMakeLists.txt 457 BLAKE2B 777b9e218731ffe6dc50f32996420703ddbc9778580c4040aafed7ca36192b3b689b6cd9311a9d12ccd8349ac41f974c8d518dcd87d6ff615e8e2d8403c8bd03 SHA512 1df9f68ccb2a5ad481695daf2845b62affe5bffad23b596f68e2589e199e009ce79b9c873a00c0e44afaf23a1e0f5dd7526ff828b45350d562505af1de795268 DIST pdbmat-3.89.tar.gz 124727 BLAKE2B ed74b4278d85d21f97a6268f2554478e5da0c871be6d071d54edf964b10f92518f1869a77a6718e2c2b6b8c61b8e4659ccb84f9ee829d4351f23abd727c113cf SHA512 2c7f8f32344fe1abc662878c2556c10bd6671e683787231827399866f485389c3a63253b00d5a5bdbe8d0b8b779891e846962c9372d927b94c45f0fac59a4fb6 EBUILD pdbmat-3.89-r1.ebuild 627 BLAKE2B 84059446492f20698941c11580733ec5f911aa23f325d2add1a29c3adb15fc91d652fc5fa8df8080e16dc94e87642c54814e1f9e7dd2a76e2f2769caf17ee8a3 SHA512 29a76ba319604baa5826d1bc4e3f285e73be18c9a2daf8eac560c35eb2beff6518ccabcacd0067b3d24308afc0164c745bd0cd6b6e8ba061b3b73ee6ee666ea8 -MISC metadata.xml 1092 BLAKE2B 4dd0c655057ada7c10630baaab4c9e83c3617b57ccb05367db0b90362c3473b18b8cc7fb3daf3ce0bbcd513c364db7f8f3102a73bf111632b3f79567bc755788 SHA512 7d07b337f08658ef9fbdda6392a8b49ca77139e1d52136d74f4ce627a5fe1062fa52b33ae94eb6273ac7a4511c6c74da21549f9e6d46b3e49c6f4fbfe83aebe4 +MISC metadata.xml 1110 BLAKE2B b8bc67c1600fabc5ac33857633cf671b943590fb5a854278fd66c7be174e8b85ce8a0f5bd249975936e8d10f5d84d74fd8460093ecbe6914b6814a186a74987a SHA512 d3541613071b03d6db3f72e44ab785ed0ef2a317880bd104e38e4b7ce524c7dbd624553a7b568ce14fff352597175983b74c48304c86499b7060e19c3b0b7b1f diff --git a/sci-chemistry/pdbmat/metadata.xml b/sci-chemistry/pdbmat/metadata.xml index 3186389b9279..d9ad115f4e77 100644 --- a/sci-chemistry/pdbmat/metadata.xml +++ b/sci-chemistry/pdbmat/metadata.xml @@ -6,19 +6,19 @@ <name>Gentoo Chemistry Project</name> </maintainer> <longdescription> -A fortran program in which Tirion's model (also called the Elastic Network -Model) is implemented. Within the frame of this model, atoms (particles) -less than cutoff (angstroms) away from each others are linked by springs of -same strength. Alternatively, a list of interacting atoms can be given to the -program. -Requirements: a file with the coordinates of the system, in PDB (Protein Data -Bank) or "x y z mass" format. + A fortran program in which Tirion's model (also called the Elastic Network + Model) is implemented. Within the frame of this model, atoms (particles) + less than cutoff (angstroms) away from each others are linked by springs of + same strength. Alternatively, a list of interacting atoms can be given to the + program. + Requirements: a file with the coordinates of the system, in PDB (Protein Data + Bank) or "x y z mass" format. -Output: the hessian (the mass-weighted second derivatives of energy matrix), -in the "i j non-zero-ij-matrix-element" format. + Output: the hessian (the mass-weighted second derivatives of energy matrix), + in the "i j non-zero-ij-matrix-element" format. -Diagstd, a fortran program with a standard diagonalization routine, can next -be used in order to obtain the corresponding normal modes of the system. If -the system is large, the RTB approximation can prove usefull (see below). -</longdescription> + Diagstd, a fortran program with a standard diagonalization routine, can next + be used in order to obtain the corresponding normal modes of the system. If + the system is large, the RTB approximation can prove usefull (see below). + </longdescription> </pkgmetadata> diff --git a/sci-chemistry/suitename/Manifest b/sci-chemistry/suitename/Manifest index d8a069e3ca76..6338530c7d7d 100644 --- a/sci-chemistry/suitename/Manifest +++ b/sci-chemistry/suitename/Manifest @@ -2,4 +2,4 @@ AUX suitename-0.3.070628-Wimplicit-function-declaration.patch 806 BLAKE2B a27bf0 AUX suitename-0.3.070628-makefile.patch 718 BLAKE2B 099d1628ca9207f04936a48a89d99303ed948e0778e32e0f89ad462136c5b37d13ed6c9e97bb0ecf91f03ebcd44477b85466872b26117815555f17f52a3acd46 SHA512 c659afd83584a02995559e1452aa7c7e3aa2db439283aa0af10e07451bf44843a5884add46d30076c387d37bd117656d6f6b3dfa1d89c52013ea29676873e1d3 DIST suitename.0.3.070628.src.tgz 29914 BLAKE2B 9633ca34c882dccb285aa98e3d9eee3663b15cffc649ec227ca78758511e5a9d3a3716c77eabf18825e3793af6d115db2ab4b0cd672d8af26eeb294340f525c8 SHA512 27811e2511da760c3c35d0a44aa798a35610a0e80a72d8aa58b78cb780156508f96e1890f558b1aa43bc3469d433352b29e53dca79f3a876ae2b7073f8e73088 EBUILD suitename-0.3.070628.ebuild 710 BLAKE2B dc0e238a485a5b3585d01e5c326bf02ebbd65be71ba9b4c2f4c898d992a5eab3bc4591dfc3dd85d883e884c815d6e1fe7fcec9947ba437046d29794c13317e9d SHA512 b8aa083a08c1230618da91a61de2ae6c1a149d77e4608384558f1a0bf660f182386a164009c3067102189b9e455146707302a2733045ae13a463de6f3723948d -MISC metadata.xml 1119 BLAKE2B 5f4510ca893cb6247b1379f7ff6944e5aadf74fbd5e1bf54f5f0803c830093660a051c5c814d2cfdb82477aa10dbb4ee4abf944383d9256a7e64631ca6916673 SHA512 68ed197d0cb0b832a62a2669f370a4d4564b21469d3fe09cd956e0d919a14cd31f05a7774e82750c01f6aa0651b957c2c4cc6c71b76b75325b96242aab047fbb +MISC metadata.xml 1123 BLAKE2B 8342b53ec52cf9602dd2de6f2f438d9eeb418b540e4cff9aa71e4ecbbbc2c69a63763b26ce6b9eccd6a8e8112ba91fd9e6dea3a456c3ace39470082fc4b6d453 SHA512 70256e0d6a9a7a728d391d982622408096395711465fb7dea7ffbfc0eec94fdaaf45c3c65e1f0ee020414f8ac6174d219969251ece815484c6a3ba0beab9b629 diff --git a/sci-chemistry/suitename/metadata.xml b/sci-chemistry/suitename/metadata.xml index 432560e7fd55..0612c093e8a9 100644 --- a/sci-chemistry/suitename/metadata.xml +++ b/sci-chemistry/suitename/metadata.xml @@ -6,17 +6,17 @@ <name>Gentoo Chemistry Project</name> </maintainer> <longdescription> -Suitename is a new C program that supports the ROC RNA Ontology Consortium -consensus RNA backbone nomenclature and conformer-list development (see our RNA -backbone rotamer section. -From dihedral-angle input for a specific RNA structure (usually from Dangle), -Suitename categorizes the RNA backbone geometry of each suite (the -sugar-to-sugar version of a residue) either as an outlier ("!!") or as belonging -to one of the 53 defined conformer bins. The output is either a -one-line-per-suite report, or a linear conformer string (as shown below the -image here) in one of several variant formats. Suitename is built into -MolProbity, producing entries in the multi-criterion chart for an RNA model and -also a suitestring file. The Suitename code is made available here for bulk or -individual command-line use. -</longdescription> + Suitename is a new C program that supports the ROC RNA Ontology Consortium + consensus RNA backbone nomenclature and conformer-list development (see our RNA + backbone rotamer section. + From dihedral-angle input for a specific RNA structure (usually from Dangle), + Suitename categorizes the RNA backbone geometry of each suite (the + sugar-to-sugar version of a residue) either as an outlier ("!!") or as belonging + to one of the 53 defined conformer bins. The output is either a + one-line-per-suite report, or a linear conformer string (as shown below the + image here) in one of several variant formats. Suitename is built into + MolProbity, producing entries in the multi-criterion chart for an RNA model and + also a suitestring file. The Suitename code is made available here for bulk or + individual command-line use. + </longdescription> </pkgmetadata> diff --git a/sci-chemistry/tm-align/Manifest b/sci-chemistry/tm-align/Manifest index fff49a5c474a..015faacd404d 100644 --- a/sci-chemistry/tm-align/Manifest +++ b/sci-chemistry/tm-align/Manifest @@ -1,4 +1,4 @@ AUX CMakeLists.txt 182 BLAKE2B a6bd5aedcbeb2b8019d59123da91cf668c3717a3e41c2259b2e023a4661aefeb2e4334d10ba7b236bfb6fb1cf52c87aae393c9af8b5e3d2f12663799aeccab32 SHA512 1e77edbfb2184e11c09fc2133eb40bd9d4b2fb04a30139134939482f4e817ebfa5c316e8d75a6fd5aa866ef1f6f56d65df924dc41cfb698330943e0bc433948d DIST TMtools20150914.tar.gz 982948 BLAKE2B 788f43040c1262c7e9eae2b47b0035d320a30fe7194e340d682b78e5961b82e46eef2b0a43d1ae458b9d5da6570f9c0ec0aca51b6ec3e25f0447fd43d629f592 SHA512 5fda29f6437ac9b0216a037496a01502de07e5a36736815833cb09217158a959370e750b75c55a54a49c733e4bd28be53b2dcbb25d71e2897273a4280ed3b530 EBUILD tm-align-20150914-r1.ebuild 623 BLAKE2B a29aad98e25a9538b9a0db2310c685ffd308648aa1309c7a393099aa514096bb648459cf01f690224e1ee0ae85ff6082fd0dc16bfb1bc6020353f0cadff53240 SHA512 5d48cc2e4736953b113323f732058199fa9ec71fecabfe9c6888fdfc74579af9dd99c4a9d28f8012d103a1bc977e7ddd7f8478f56c20deb6226f3881e8629fab -MISC metadata.xml 1295 BLAKE2B 4dc3b05b67d6e27d90cd378d53ff5309e898ce56af4ffd6a02b3eb5f0827b1f05ec843325de35dd4efe82163797ffa0d430621af89a4669c2ee75cb8560e3e30 SHA512 fbffe7e094f35d8291d6bdee5f2900f170cadeb7811cfa17dcb0be5ab9b4e41527f1ce6a93f760103078285c254b84340c19ceefc33fde53814416d735c4f0d1 +MISC metadata.xml 1313 BLAKE2B 6602de0b8fd5cf11c31c8407483997e5d959fe073183e8ea7d26c092dde2348cb22b619c490ed2f905d217413cc2fd14f302fc2483b8263bbbae7bbec077c970 SHA512 90bd4b62d967961f18454c66d741fc4f00c286907e75f40466f2c13405aab796d044807d26f3da29584d2306c122b79a6273650f66c89b6c56a5bfa05895bf84 diff --git a/sci-chemistry/tm-align/metadata.xml b/sci-chemistry/tm-align/metadata.xml index e29234951cb7..c3d1b975b668 100644 --- a/sci-chemistry/tm-align/metadata.xml +++ b/sci-chemistry/tm-align/metadata.xml @@ -6,19 +6,19 @@ <name>Gentoo Chemistry Project</name> </maintainer> <longdescription> -TM-align is a computer algorithm for protein structure alignment using dynamic -programming and TM-score rotation matrix. An optimal alignment between two -proteins, as well as the TM-score, will be reported for each comparison. The -value of TM-score lies in (0,1]. In general, a comparison of TM-score smaller -0.2 indicates that there is no similarity between two structures; a TM-score -greater 0.5 means the structures share the same fold. + TM-align is a computer algorithm for protein structure alignment using dynamic + programming and TM-score rotation matrix. An optimal alignment between two + proteins, as well as the TM-score, will be reported for each comparison. The + value of TM-score lies in (0,1]. In general, a comparison of TM-score smaller + 0.2 indicates that there is no similarity between two structures; a TM-score + greater 0.5 means the structures share the same fold. -What is the difference between TM-score and TM-align? The TM-score program -is to compare two models based on their given and known residue equivalency. -It is usually NOT applied to compare two proteins of different sequences. The -TM-align is a structural alignment program for comparing two proteins whose -sequences can be different. The TM-align will first find the best equivalent -residues of two proteins based on the structure similarity and then output a -TM-score. The TM-score values in both programs have the same definition. -</longdescription> + What is the difference between TM-score and TM-align? The TM-score program + is to compare two models based on their given and known residue equivalency. + It is usually NOT applied to compare two proteins of different sequences. The + TM-align is a structural alignment program for comparing two proteins whose + sequences can be different. The TM-align will first find the best equivalent + residues of two proteins based on the structure similarity and then output a + TM-score. The TM-score values in both programs have the same definition. + </longdescription> </pkgmetadata> diff --git a/sci-chemistry/wxmacmolplt/Manifest b/sci-chemistry/wxmacmolplt/Manifest index bd78c4e604d7..50709d193a75 100644 --- a/sci-chemistry/wxmacmolplt/Manifest +++ b/sci-chemistry/wxmacmolplt/Manifest @@ -1,4 +1,4 @@ AUX wxmacmolplt-7.5-glew.patch 232 BLAKE2B 9e0bd2849cc20664ca4a6b6678d2d78a723ae3e730225355dd70db0cac56d501c14aaa34d86d2ff87932feb950178a7245a943b763bde728f64a07a49ed4ba29 SHA512 cf1f77f9a86224b866f55154316a044314fda47a82de9b5be4ee58ed4ea8f4a07f9540e7060f477249b773e147739f15f43df293110045bdbca9567c60fbd5dc DIST wxmacmolplt-7.5.tar.gz 1965376 BLAKE2B 01033266ae66a215582a62690e792ca4ae82c8a8885fe277e2e77ee67ff70f02f6a9c10467ea6f3cee15933c6c89ba3c6137c9d29e47322ac4f395a3efd41383 SHA512 a1064d5068136b2a91328c7f912ff57d4741081d6d61437e7b4567fbf732917485b391493d637b8892bdad50b539363cfa9c778bb35407a9c0a2bfed20e42bc0 EBUILD wxmacmolplt-7.5-r1.ebuild 986 BLAKE2B 67cccea1d2e7886ee67f78ac54548047c2fe889dedfef45956a4614149d5597fd0376f0f01fd59085c9f925faa2284c2c22d4bae2d8ee98f2eca3be6b06e96ed SHA512 6e1d9051621a36deb7aeb997aa93a0b5becea1b3f7512fc56d2ee97788b5a9bedace25fb40a7a7b4e77a76830e7f8aa61ad0c32ea3e1afdb66b744197d50daf0 -MISC metadata.xml 636 BLAKE2B 1c3ecc2d37a10f52148f7484ce3525ebe5bcb274a340294f4668ff16fb698d219c5da2da095ec6f60558233106ea2d9adbb7c4e10ef31db0ca97f224ffccbfc2 SHA512 e198eaee50b7b7938a484c1f277b2b30e08b7428d5eb8454c80f262c4133a2f6be0cc000429793802342513689282647e4c57c2352759c1af873cab8f15dadd8 +MISC metadata.xml 640 BLAKE2B 36baa8ff8acb725922fb1b813cb795478ebf394c55d7b4fad21ad38e8f74e48411ec23a478ac7eb3a7a1ac7deb4fdb6ae9335782731bf6004ce42819e037d6b0 SHA512 4111c51ac4c0dbf3e819bf9fb4d14a9fe26464d15014ab5d8053836070d4b280c6cec75afe573aa1f03ea4b031ec5accaf187c8fab8b1ff9297b373f316f8136 diff --git a/sci-chemistry/wxmacmolplt/metadata.xml b/sci-chemistry/wxmacmolplt/metadata.xml index 5fe032a3c451..289dce2bea98 100644 --- a/sci-chemistry/wxmacmolplt/metadata.xml +++ b/sci-chemistry/wxmacmolplt/metadata.xml @@ -6,6 +6,6 @@ <name>Gentoo Chemistry Project</name> </maintainer> <longdescription> -wxMacMolPlt is a program for plotting 3D molecular structures and normal modes (vibrations), various orbitals and electron density maps. It reads a variety of file formats including any GAMESS input, log or IRC file directly to create animations. It has a simple GAMESS input (.inp) builder and a primitive molecule builder. -</longdescription> + wxMacMolPlt is a program for plotting 3D molecular structures and normal modes (vibrations), various orbitals and electron density maps. It reads a variety of file formats including any GAMESS input, log or IRC file directly to create animations. It has a simple GAMESS input (.inp) builder and a primitive molecule builder. + </longdescription> </pkgmetadata> |