Open Babel

openbabel:phmodel

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  3. phmodel
Last commit made on 2018-11-26
Get this branch:
git clone -b phmodel https://git.launchpad.net/openbabel

Branch merges

Branch information

Name:
phmodel
Repository:
lp:openbabel

Recent commits

02c518a... by Noel O'Boyle <email address hidden>

Remove (almost) all patterns with #1. A change in 2007 ensured that all hydrogens were removed at the start of the function. Given that's the case these patterns will never fire.

8ab9a5c... by Noel O'Boyle <email address hidden>

Update basic patterns

7a27d19... by Noel O'Boyle <email address hidden>

1. Remove the nitro and azide transformations. These were not related to
pH.
2. Tighten up the atom types for the acid transformations. These were
too loose. (TODO: handling those with explicit hydrogens.)

6843ffe... by baoilleach

Merge pull request #1894 from bbucior/cygwin-xdr

Compile project in Cygwin without xtcformat

101b67d... by baoilleach

Merge pull request #1896 from baoilleach/obchemtsfm

Fix OBChemTsfm wrapping of implicit H counts. As reported with test case by @bbucior.

8e1e563... by baoilleach

Fix OBChemTsfm handling where the implicit H count was going below 0 and wrapping.

1778d4d... by Ben Bucior <bbucior@u.northwestern.edu>

Compile project in Cygwin without xtcformat

39e4596... by baoilleach

Merge pull request #1892 from baoilleach/Fix1866

Avoid out-of-range access in OBMolBondBFSIter

cd3966d... by baoilleach

Merge pull request #1885 from baoilleach/Fix1830

Support lone pair stereo on nitrogen as well as sulfur

1b5affa... by baoilleach

Merge pull request #1890 from fredrikw/issue_1889

Changed indexing of fragments, should fix #1889