File
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Last Change |
|---|---|
 ../
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freemol/
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19 (13 years ago) by wdelano: building up freemol root structure |
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smi23d/
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20 (13 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. |
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src/
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23 (13 years ago) by wdelano: changes for win32 |
README.TXT
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24 (13 years ago) by wdelano: updated readme |