Re: [Rdkit-discuss] computing molecular descriptors for a small molecule
On 10/15/2012 04:01 PM, paul.czodrow...@merckgroup.com wrote: > this one should work: > > http://code.google.com/p/rdkit/wiki/descriptor_calculation Thanks! I found this one in the wiki also: http://code.google.com/p/rdkit/wiki/DescriptorsInTheRDKit I'll try to start using them. Regards, F. > Paul C > >> >> Hello, >> >> Let's say I am in Python and have a molecule in a .sdf file, >> how do I compute all molecular descriptors for that >> molecule? >> >> By all molecular descriptors, I mean all that rdkit knows about. >> >> Do you have some example scripts around? >> >> Thanks a lot, >> F. > > This message and any attachment are confidential and may be privileged or > otherwise protected from disclosure. If you are not the intended recipient, > you must not copy this message or attachment or disclose the contents to > any other person. If you have received this transmission in error, please > notify the sender immediately and delete the message and any attachment > from your system. Merck KGaA, Darmstadt, Germany and any of its > subsidiaries do not accept liability for any omissions or errors in this > message which may arise as a result of E-Mail-transmission or for damages > resulting from any unauthorized changes of the content of this message and > any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its > subsidiaries do not guarantee that this message is free of viruses and does > not accept liability for any damages caused by any virus transmitted > therewith. > > Click http://www.merckgroup.com/disclaimer to access the German, French, > Spanish and Portuguese versions of this disclaimer. > -- Don't let slow site performance ruin your business. Deploy New Relic APM Deploy New Relic app performance management and know exactly what is happening inside your Ruby, Python, PHP, Java, and .NET app Try New Relic at no cost today and get our sweet Data Nerd shirt too! http://p.sf.net/sfu/newrelic-dev2dev ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] computing molecular descriptors for a small molecule
this one should work: http://code.google.com/p/rdkit/wiki/descriptor_calculation Paul C > > Hello, > > Let's say I am in Python and have a molecule in a .sdf file, > how do I compute all molecular descriptors for that > molecule? > > By all molecular descriptors, I mean all that rdkit knows about. > > Do you have some example scripts around? > > Thanks a lot, > F. This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you are not the intended recipient, you must not copy this message or attachment or disclose the contents to any other person. If you have received this transmission in error, please notify the sender immediately and delete the message and any attachment from your system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept liability for any omissions or errors in this message which may arise as a result of E-Mail-transmission or for damages resulting from any unauthorized changes of the content of this message and any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not guarantee that this message is free of viruses and does not accept liability for any damages caused by any virus transmitted therewith. Click http://www.merckgroup.com/disclaimer to access the German, French, Spanish and Portuguese versions of this disclaimer. -- Don't let slow site performance ruin your business. Deploy New Relic APM Deploy New Relic app performance management and know exactly what is happening inside your Ruby, Python, PHP, Java, and .NET app Try New Relic at no cost today and get our sweet Data Nerd shirt too! http://p.sf.net/sfu/newrelic-dev2dev ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] computing molecular descriptors for a small molecule
Hello, Let's say I am in Python and have a molecule in a .sdf file, how do I compute all molecular descriptors for that molecule? By all molecular descriptors, I mean all that rdkit knows about. Do you have some example scripts around? Thanks a lot, F. -- Don't let slow site performance ruin your business. Deploy New Relic APM Deploy New Relic app performance management and know exactly what is happening inside your Ruby, Python, PHP, Java, and .NET app Try New Relic at no cost today and get our sweet Data Nerd shirt too! http://p.sf.net/sfu/newrelic-dev2dev ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
