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openbabel:kekfailure

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Last commit made on 2018-08-08
Get this branch:
git clone -b kekfailure https://git.launchpad.net/openbabel

Branch merges

Branch information

Name:
kekfailure
Repository:
lp:openbabel

Recent commits

7910baf... by baoilleach

Add an option to the SMILES reader to treat kekulization failure as an error. Without this, it cannot be caught.

76d9832... by Geoff Hutchison <email address hidden>

Merge pull request #1836 from baoilleach/smilesrxn

Implement reaction handling as part of OBMol

eeca142... by Julien Nabet <email address hidden>

Fixes #1851: check some limits when converting smi to sdf using --gen2D (#1852)

See bts:
https://github.com/openbabel/openbabel/files/2081924/bt.txt
https://github.com/openbabel/openbabel/files/2082051/bt1.txt

540fd56... by Naruki Yoshikawa <naruki-yoshikawa@g.ecc.u-tokyo.ac.jp>

Fragment-based coordinate generation (#1850)

* Initial implementation for fragment based builder
* Implement table of contents for speed up
* Use torsion angle information
* Change loop order

5937140... by baoilleach

Merge branch 'master' into smilesrxn

99ce728... by baoilleach

Merge pull request #1849 from baoilleach/OBAtomGetResidue

Simplify/fix behavior of OBAtom::GetResidue so that it behaves like other lazy properties

2457ba9... by baoilleach

Update test case

699a54e... by Geoff Hutchison <email address hidden>

Merge pull request #1864 from ghutchis/skip-inchi-warnings

Ignore compile warnings on inchi directory.

857ec06... by Geoff Hutchison <email address hidden>

Ignore compile warnings on inchi directory.

8bb9ee4... by Geoff Hutchison <email address hidden>

Merge pull request #1847 from baoilleach/KeepAromaticity

Keep aromaticity in EndModify()