Commits : Individual Commit
Analyzed 8 days
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Commit ID
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Contributor: | ptosco | Files Modified: | 7 |
| Date: | 08-June-2012 at 07:24 | Lines Added: | 202 | |
| Repository: | https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/trunk /openbabel/trunk | Lines Removed: | 23 | |
| Commit Comment: | 2012-06-07 Paolo Tosco <paolo....@unito.it> * include/openbabel/atom.h: added protos for CountFreeSulfurs() and IsThiocarboxylSulfur() functions which are equivalent to CountFreeOxygens() and IsCarboxylOxygen() and address (di)thiocarboxyl groups * src/atom.cpp: added the CountFreeSulfurs() and IsThiocarboxylSulfur() functions * src/forcefields/forcefieldmmff94.cpp: added some additional checks to make MMFF94 atom type assignment more robust * src/formats/mol2format.cpp: added some checks to improve downstream aromaticity perception on charged molecules containing nitrogen, oxygen and sulfur * src/kekulize.cpp: added a check to fix incorrect perception of aromatic oxonium and thionium cations |
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Changes by Language
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| C++ | 172 | 22 | 19 | 1 | 11 | 0 | |
Changes by File
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| authors.txt | No source code was detected in this file. | |||||||
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| include/openbabel/atom.h | C++ | 2 | 0 | 2 | 0 | 0 | 0 | |
| src/atom.cpp | C++ | 39 | 1 | 3 | 1 | 7 | 0 | |
| src/forcefields/forcefieldmmff94.cpp | C++ | 39 | 13 | 3 | 0 | 0 | 0 | |
| src/formats/mol2format.cpp | C++ | 90 | 7 | 11 | 0 | 4 | 0 | |
| src/kekulize.cpp | C++ | 2 | 1 | 0 | 0 | 0 | 0 | |
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