Date: Fri, 18 Jan 2019 02:03:39 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r490618 - in head/science: . py-rmsd Message-ID: <201901180203.x0I23dLh025420@repo.freebsd.org>
next in thread | raw e-mail | index | archive | help
Author: yuri Date: Fri Jan 18 02:03:39 2019 New Revision: 490618 URL: https://svnweb.freebsd.org/changeset/ports/490618 Log: New port: science/py-rmsd: Calculate root-mean-square deviation (RMSD) between coordinate sets Added: head/science/py-rmsd/ head/science/py-rmsd/Makefile (contents, props changed) head/science/py-rmsd/distinfo (contents, props changed) head/science/py-rmsd/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Fri Jan 18 00:47:15 2019 (r490617) +++ head/science/Makefile Fri Jan 18 02:03:39 2019 (r490618) @@ -254,6 +254,7 @@ SUBDIR += py-qspin SUBDIR += py-quantities SUBDIR += py-rmf + SUBDIR += py-rmsd SUBDIR += py-scikit-fuzzy SUBDIR += py-scikit-learn SUBDIR += py-scikit-sparse Added: head/science/py-rmsd/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-rmsd/Makefile Fri Jan 18 02:03:39 2019 (r490618) @@ -0,0 +1,21 @@ +# $FreeBSD$ + +PORTNAME= rmsd +DISTVERSION= 1.3.2 +CATEGORIES= science graphics +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Calculate root-mean-square deviation (RMSD) between coordinate sets + +LICENSE= APACHE20 +xLICENSE_FILE= ${WRKSRC}/COPYING + +RUN_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} + +USES= python +USE_PYTHON= distutils autoplist concurrent + +.include <bsd.port.mk> Added: head/science/py-rmsd/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-rmsd/distinfo Fri Jan 18 02:03:39 2019 (r490618) @@ -0,0 +1,3 @@ +TIMESTAMP = 1547775353 +SHA256 (rmsd-1.3.2.tar.gz) = 21c7f16a3f90e036663456f52585e83791eb8566cf1111302c1a8c3465328367 +SIZE (rmsd-1.3.2.tar.gz) = 11843 Added: head/science/py-rmsd/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-rmsd/pkg-descr Fri Jan 18 02:03:39 2019 (r490618) @@ -0,0 +1,8 @@ +Calculate Root-mean-square deviation (RMSD) of Two Molecules Using Rotation. + +The root-mean-square deviation (RMSD) is calculated, using Kabsch +algorithm (1976) or Quaternion algorithm (1991) for rotation, between two +Cartesian coordinates in either .xyz or .pdb format, resulting in the minimal +RMSD. + +WWW: https://github.com/charnley/rmsd
Want to link to this message? Use this URL: <https://mail-archive.FreeBSD.org/cgi/mid.cgi?201901180203.x0I23dLh025420>