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Re: [ccp4bb] directly write .mol or .sdf files |
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CCP4bb navigationCCP4bb <-- 2007 <-- April 2007 <-- 24 April 2007Subject: Re: directly write .mol or .sdf files From: Dante Neculai dneculai {- at -} MSHRI {- dot -} ON {- dot -} CA Date: 2007-04-24 I think openbabel (http://openbabel.sourceforge.net/wiki/Main_Page) might do it! Dante Neculai -----Original Message----- From: CCP4 bulletin board on behalf of Ingo P. Korndoerfer Sent: Tue 4/24/2007 5:10 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] directly write .mol or .sdf files dear colleagues, after working around the topic for a while now or avoiding it alltogether, it has now become time to ask: could some friendly soul point me to a program that would create a .mol or .sdf file from 1. a refmac dictionary file (to yield a .mol file randomly positioned and oriented) or 2. from a pdb file and a refmac dictionary file (to yield a .mol file in a specific position, orientation, conformation) ??? 1. there can be no GUI or manual interaction involved. 2. it needs to work with the refmac dictionary , else i feel i can not trust the connectivities. i have quite a collection of own dictionary files (all done, checked or fixed-up over the time with the sketcher) that i would like to draw upon ... greetings ingo CCP4bb navigationCCP4bb <-- 2007 <-- April 2007 <-- 24 April 2007 |
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