Frowns is a chemoinformatics system written almost entirely in python.
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This entry has the following fixes: 1) Chiral centers only need a total of three bonds including hydrogens This was failing on some test cases. 2) Modified the vflib setup.py to elimintate some useless windows compiler flags 3) Smiles of the form [C] and [CH0] were not being computed properly, they were padded to [CH4]. This was fixed in the sdfile reader as well. 4) The aromaticty detector was only looking at explicitly labeled pyroles "x-[NH]-x" and not ones that ended up that way to do the surroundings. There are a lot more aromatic rings now. This should fix an outstanding bug in a submitted cLogP computation. 5) TetraHedral Chirality works pretty well. It isn't read in from sd files but it will be soon (tm). 6) The up and down arrows for depictions now follow the MDL (non daylight) Format. I don't know why these are different.
This entry has the following fixes: 1) Chiral centers only need a total of three bonds including hydrogens This was failing on some test cases. 2) Modified the vflib setup.py to elimintate some useless windows compiler flags 3) Smiles of the form [C] and [CH0] were not being computed properly, they were padded to [CH4]. This was fixed in the sdfile reader as well. 4) The aromaticty detector was only looking at explicitly labeled pyroles "x-[NH]-x" and not ones that ended up that way to do the surroundings. There are a lot more aromatic rings now. This should fix an outstanding bug in a submitted cLogP computation. 5) TetraHedral Chirality works pretty well. It isn't read in from sd files but it will be soon (tm). 6) The up and down arrows for depictions now follow the MDL (non daylight) Format. I don't know why these are different.
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