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

[ CVSweb ] [ Homepage ] [ RSS ] [ Required by ] [ Add to tracker ]

Branch: pkgsrc-2021Q3, Version: 1.4.2nb2, Package name: coordgenlibs-1.4.2nb2, 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:

SHA1: cd6b1a6be1e1735324625e21192b53ec475f5667
RMD160: 15e5d8dbe875fbdadae963b73d66c1070e08c7c3
Filesize: 151.666 KB

Version history: (Expand)