[Open Babel] Principal Moment of Inertia
Is it possible, with Open Babel to calculate the principle moment of inertia for a library of 3d compounds? Thanks -Kareem -- Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
[Open Babel] OBFit
Two questions, one of which Im sure is very simple question but i cant seem to figure it out 1) When i type in the command for obfit: obfit smartscode ref.sdf library.sdf it give me the output only in the command prompt window. I tried adding -o and ouputfile.sd and nothing happened. How do i get the program to give me the output to an sd or sdf file? 2) Is it possible with this program to fit patterns that are not compleatly similar ie if i have a library of compounds with pyrimidines and pyridines could i fit that to a benzyle ring? Thanks -Kareem -- Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
[Open Babel] ranking SD files
is it possible with Babel to re-order an sdf file based off of a data field I have an sdf file with a docking score data filed. i was looking at the --sort command but as far as i can tell it only sorts based off of descriptors. Thanks -Kareem -- Minimize network downtime and maximize team effectiveness. Reduce network management and security costs.Learn how to hire the most talented Cisco Certified professionals. Visit the Employer Resources Portal http://www.cisco.com/web/learning/employer_resources/index.html___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
