On 2014-07-01 12:38, Tim Vandermeersch wrote: > Hi, > > A new version of Helium (a lightweight cheminformatics toolkit) has been > released and is available from http://www.moldb.net. > > This second release contains several improvements: > > * Helium for Chemists: Easy to use C++ wrapper and python bindings > * Extensive documentation: http://www.moldb.net/helium-manual > * Quick reference card: > http://moldb.net/Helium%200.2%20Quick%20Reference%20Card.pdf > * Performance enhancements: relevant cycles, canonicalization, ... > *New features: 2D depictions, aromaticity, ... > * Experimental windows binary python module for python 2.7 >
Looks interesting, I particularly appreciate the quick reference card! I had a quick glance at the documentation to see if it could be useful for my purposes. It seems there is no support for reading external files yet, correct? And is there an algorithm for atomtyping, like the one in OB? As a side note, you might consider to clarify some of the class and method names, I have no clue for instance what DFS and BFS stand for. Further a method named "bond" or "atom" is not descriptive - does it create a bond, fetch an existing bond or delete one? Just my 2€. Cheers, David. > Kind regards, > Tim Vandermeersch > > > ------------------------------------------------------------------------------ > Open source business process management suite built on Java and Eclipse > Turn processes into business applications with Bonita BPM Community Edition > Quickly connect people, data, and systems into organized workflows > Winner of BOSSIE, CODIE, OW2 and Gartner awards > http://p.sf.net/sfu/Bonitasoft > > > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se ------------------------------------------------------------------------------ Open source business process management suite built on Java and Eclipse Turn processes into business applications with Bonita BPM Community Edition Quickly connect people, data, and systems into organized workflows Winner of BOSSIE, CODIE, OW2 and Gartner awards http://p.sf.net/sfu/Bonitasoft _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
