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r23
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test/ 3 (11 years ago) by tjod: test
src/ 20 (11 years ago) by tjod: Add -a switch to cause H atoms to be added, deleting existing ones. With -a, mengine behaves as the original. Formal charges are not always preserved, by the original or the modified mengine with or without the -a switch. It appears that negative charges are preserved (benzoic acid). A positive charge on a N atom (an amine) is not preserved. Charges are recognized in CHG records and in atom records. Charges are output only in atom records.
Makefile 3 (11 years ago) by tjod: test
README 3 (11 years ago) by tjod: test
SConstruct 3 (11 years ago) by tjod: test
LICENSE.txt 3 (11 years ago) by tjod: test
test_add.txt 5 (11 years ago) by tjod: test
(Current path doesn't exist after revision 27)
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