./biology/coordgenlibs, 2D coordinate generation for molecules

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Branch: CURRENT, Version: 1.4.2nb3, Package name: coordgenlibs-1.4.2nb3, Maintainer: bsiegert

This is Schroedinger, Inc's 2D coordinate generation. It was formerly
proprietary code, but is now released under the BSD license.

The emphasis of these algorithms are on quality of 2D coordinates rather than
speed of generation. The algorithm distinguishes itself from many others by
doing well with both macrocycles and metal complexes. It also does extremely
well on typical drug-like small molecules, and has been validated on millions
of compounds.


Master sites:

Filesize: 151.666 KB

Version history: (Expand)


CVS history: (Expand)


   2021-10-26 12:03:45 by Nia Alarie | Files touched by this commit (73)
Log message:
biology: Replace RMD160 checksums with BLAKE2s checksums

All checksums have been double-checked against existing RMD160 and
SHA512 hashes
   2021-10-07 15:19:44 by Nia Alarie | Files touched by this commit (73)
Log message:
biology: Remove SHA1 hashes for distfiles
   2021-09-29 21:01:31 by Adam Ciarcinski | Files touched by this commit (872)
Log message:
revbump for boost-libs
   2021-04-21 15:25:34 by Adam Ciarcinski | Files touched by this commit (864)
Log message:
revbump for boost-libs
   2021-01-01 09:24:59 by Ryo ONODERA | Files touched by this commit (266)
Log message:
*: Recursive revbump from boost-1.75.0
   2020-11-03 21:17:59 by Benny Siegert | Files touched by this commit (5)
Log message:
New package, coordgenlibs-1.4.2.

Part of PR pkg/55755.

This is Schroedinger, Inc's 2D coordinate generation.  It was formerly
proprietary code, but is now released under the BSD license.

The emphasis of these algorithms are on quality of 2D coordinates rather than
speed of generation.  The algorithm distinguishes itself from many others by
doing well with both macrocycles and metal complexes.  It also does extremely
well on typical drug-like small molecules, and has been validated on millions
of compounds.