Hi, I have a question, directly related to this topic: I would like to achieve the following behavior from RDKit:
1. If input molfile has explicit hydrogens defined, then perform only partial sanitization and keep hydrogens. 2. Otherwise perform full sanitization as usual. Will that happen automatically or do I need to check if the molfile has explicit hydrogens? If the latter, how can I check this using RDKit without writing my own SDF parser? Michał Nowotka On Tue, Apr 7, 2015 at 11:50 AM, Greg Landrum <[email protected]> wrote: > > On Tue, Apr 7, 2015 at 12:13 PM, Michal Krompiec <[email protected]> > wrote: >> >> Thanks a lot! > > > Glad it works. > >> >> By the way, it would be useful to have this feature (MergeQueryHs) also in >> the substructure search KNIME node. > > > Indeed. :-) > We already have a version of the MolToRDKit node ready to allow this; it > just hasn't made it into the open-source version of the KNIME nodes yet (we > forgot to include this the last time we updated those nodes). It's coming > soon. > > -greg > > > ------------------------------------------------------------------------------ > BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT > Develop your own process in accordance with the BPMN 2 standard > Learn Process modeling best practices with Bonita BPM through live exercises > http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_ > source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ------------------------------------------------------------------------------ BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT Develop your own process in accordance with the BPMN 2 standard Learn Process modeling best practices with Bonita BPM through live exercises http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_ source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
