I dont think these are part of the SDF format. So you'd need to retrieve the property 'PUBCHEM_MMFF94_PARTIAL_CHARGES' and parse the charges out yourself and assign them to the atoms.
On Wed, Nov 16, 2011 at 1:17 PM, lochana menikarachchi <[email protected]> wrote: > Is it possible to read partial charges contained in PubChem 3D SDF files > using MDLV2000 Reader ?? > >> <PUBCHEM_MMFF94_PARTIAL_CHARGES> > 29 > 1 -0.36 > 10 0.08 > 11 0.09 > 12 -0.15 > 13 -0.15 > 14 -0.15 > 15 0.08 > 16 -0.15 > 17 -0.15 > 18 -0.15 > 19 0.63 > 2 -0.53 > 20 0.28 > 21 0.15 > 22 0.15 > 23 0.15 > 24 0.15 > 25 0.15 > 26 0.15 > 27 0.15 > 28 0.45 > 3 -0.57 > 32 0.5 > 4 -0.65 > 5 -0.57 > 6 0.09 > 7 0.09 > 8 0.4 > 9 -0.15 > > Thanks. > > Lochana > > > ------------------------------------------------------------------------------ > All the data continuously generated in your IT infrastructure > contains a definitive record of customers, application performance, > security threats, fraudulent activity, and more. Splunk takes this > data and makes sense of it. IT sense. And common sense. > http://p.sf.net/sfu/splunk-novd2d > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user > > -- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
