Re: [Open Babel] Problem with PUBCHEM properties

2011-12-20 Thread Chris Morley
On 13/12/2011 13:26, Adebayo Adeniyi wrote: > I want to use open babel to append properties to sdf file and also to filter > a sdf file with the properties like: > CAT_NO > > PUBCHEM_CACTVS_HBOND_DONOR > PUBCHEM_CACTVS_HBOND_ACCEPTOR > > PUBCHEM_MOLECULAR_WEIGHT > PUBCHEM_XLOGP3 > > but i got an e

Re: [Open Babel] Problem with PUBCHEM properties

2011-12-20 Thread Pascal Muller
Hi, > I want to use open babel to append properties to sdf file You can try MergeTextFilesWithSD.pl from http://www.mayachemtools.org, too. > and also to filter sdf file with the properties like: > but i got an error message like: not recognized as a property or a > descriptor What's your co

[Open Babel] Problem with PUBCHEM properties

2011-12-19 Thread Adebayo Adeniyi
Dear Coordinator and users of obabel, I want to use open babel to append properties to sdf file and also to filter a sdf file with the properties like: CAT_NO PUBCHEM_CACTVS_HBOND_DONOR PUBCHEM_CACTVS_HBOND_ACCEPTOR PUBCHEM_MOLECULAR_WEIGHT PUBCHEM_XLOGP3 but i got an error message like: not r