On Fri, Oct 4, 2013 at 4:32 PM, John May <[email protected]> wrote: > RDKit: RWMol, ROMol > ChemAxon: Molecule (extends MolGraph) > Open Babel: OBMol > PerlMol: Chemistry::Mol > OUCH: Molecule > Daylight: molecule
Do all of these have crystal support too? I don't care about the semantics too much, or not in the name anyway; we can clearly explain that with a Molecule we mean one or more atoms connected by one or more atoms, forming one or more connected structures. Do you want to do this in 1.5.x or later? Egon -- Dr E.L. Willighagen Postdoctoral Researcher Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ORCID: 0000-0001-7542-0286 ------------------------------------------------------------------------------ October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60134791&iu=/4140/ostg.clktrk _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
