Chris Morley
What's happening?
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Open Babel
chrismorl committed revision 4767 to the Open Babel SVN repository, changing 1 files.
2012-05-26 01:22:15 PDT in Open Babel
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Open Babel
chrismorl committed revision 4766 to the Open Babel SVN repository, changing 1 files.
2012-05-25 01:46:11 PDT in Open Babel
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Comment: Incorrect reading number of bonds from V2000 MOL/SDF
As well as the erroneous extra spaces in the Count line, there are also some in Bond lines when the atom number has 3 digits. The attached corrected file is read, apparently correctly, by OpenBabel. The Count line error does not terminate the interpretation, which can give an erroneous conversion, and which is not ideal. But there will usually be a Bond line error written by the same fault...
2012-05-15 06:11:03 PDT in Open Babel
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Comment: Canonical SMILES radicals whose parent molecule is aromatic
I can confirm this. The problem is on the SMILES output of aromatic structures; the input from SMILES to OBMol is ok. The output of aliphatic radicals to SMILES is also ok. Corrected in r4736. The canonical SMILES output of WrongRadicals.txt is now c1[c]cccc1 c1cc[c]o1 c1[c]cco1 c1cc[c][nH]1 c1cccn[c]1 [The depiction of the radical center in SVG and PNG needs to be improved.].
2012-04-03 02:51:45 PDT in Open Babel
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Open Babel
chrismorl committed revision 4736 to the Open Babel SVN repository, changing 1 files.
2012-04-03 02:49:36 PDT in Open Babel
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MESMER
chrismorl committed revision 720 to the MESMER SVN repository, changing 11 files.
2012-04-01 09:14:03 PDT in MESMER
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Comment: genalias does not remove hydrogens in the aliased group
Fixed in r4729.
2012-03-15 07:06:07 PDT in Open Babel
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Comment: genalias mishandles the charge separated form of -NO2
The alternative form needed to be added to superatom.txt. I had actually done that locally but had not committed it.
2012-03-15 07:03:49 PDT in Open Babel
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Open Babel
chrismorl committed revision 4729 to the Open Babel SVN repository, changing 4 files.
2012-03-15 07:00:24 PDT in Open Babel
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Open Babel
chrismorl committed revision 4726 to the Open Babel SVN repository, changing 1 files.
2012-03-13 05:07:39 PDT in Open Babel