From: Stefan K. <ste...@eb...> - 2008-09-30 09:28:23
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More things: - There is Report->Atom type in the menu. Of these, MM2 and MMFF94 throw exceptions. Anybody having an idea about these and could have a look what's wrong? "Perceive ckd atom type" does not give an error, but what is supposed to happen? Can the atom types be viewed? (The help doesn't tell anything, another problem). - If I import the smiles ccccc, there is CH2 on both ends. Is this ok if alternating double bonds are shown? Stefan |
From: Stefan K. <ste...@eb...> - 2008-09-30 08:37:37
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More things: - There is Report->Atom type in the menu. Of these, MM2 and MMFF94 throw exceptions. Anybody having an idea about these and could have a look what's wrong? "Perceive ckd atom type" does not give an error, but what is supposed to happen? Can the atom types be viewed? (The help doesn't tell anything, another problem). - If I import the smiles ccccc, there is CH2 on both ends. Is this ok if alternating double bonds are shown? Stefan |