Pcmodel format support was present in Babel 1.6, and it
would be useful to have it in OpenBabel, at least as an
input format. In my experience many programs such as
openbabel and Chem3d have difficulty reading files
exported by Pcmodel to common formats.
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I talked to the PCModel developers at the recent ACS meeting and they
were quite receptive to this. One claimed that they look at the Open Babel
code to see how we handle PDB format and whatnot.
I'm trying to get them to send me a few example files and the excerpt of
their manual that describes the PCModel format.
-Geoff
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An update here...
The PCModel developers have sent me quite a bit of information, including
their format specification and example code.
Sample PCM files would be extremely helpful, particularly multi-molecule
files.
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After looking at the Babel 1.6 code this weekend, I'm not sure how good that
support was -- I can't find the PCM atom types anywhere in the Babel 1.6
distribution.
But I've put in initial PCModel support for both read and write. I don't know
how good it is -- I'm not sure I have all the atom typing correct. But it's a
start, and it should be better support than Babel-1.6.
-Geoff
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