Re: [ccp4bb] directly write .mol or .sdf files

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Subject: directly write .mol or .sdf files
From: "Ingo P {- dot -} Korndoerfer" ipk {- at -} CRYSTAX {- dot -} COM
Date: 2007-04-24

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Subject: 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

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CCP4bb <-- 2007 <-- April 2007 <-- 24 April 2007

Previous message:
Subject: directly write .mol or .sdf files
From: "Ingo P {- dot -} Korndoerfer" ipk {- at -} CRYSTAX {- dot -} COM
Date: 2007-04-24

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Subject: Re: Mac Pro questions
From: Jeff Speir speir {- at -} SCRIPPS {- dot -} EDU
Date: 2007-04-24