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File Last Change
freemol/ 19 (14 years ago) by wdelano: building up freemol root structure
smi23d/ 20 (14 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.
src/ 23 (14 years ago) by wdelano: changes for win32
README.TXT 21 (14 years ago) by wdelano: draft design spec
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