To broaden the topic a bit, what I'm wanting is a way to read structures
without needing to know the format, leaving it up to CDK to work it out.
Something like:
IAtomContainer readMolecule(String s);
Iterator readMolecules(InputStream is);
From what I've found so far there is no easy way to
Hi Tim,
V3000 reader doesn't accept ChemFiles, if you want to be squeaky clean try '
reader.accepts(IChemFile.class)':
https://github.com/cdk/cdk/blob/39e87cafae1f044c16dd101e7a8bd7e1ccb00fa3/storage/io/src/main/java/org/openscience/cdk/io/MDLV3000Reader.java#L130-L139
Although it could read
On Wed, Jan 20, 2016 at 10:44 AM, John M wrote:
> Ultimately it's silly that V2000 and V3000 are considered different but
> haven't had time to put them in a single 'MolfileReader' yet.
The formats *are* different, but that does not mean the readers must be too!
The
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