multiple fragments reported for some of the molecules in some of the descriptors.

mordred-descriptor / mordred

a molecular descriptor calculator

http://mordred-descriptor.github.io/documentation/master/

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multiple fragments reported for some of the molecules in some of the descriptors. #111

Open sumone-compbio opened 9 months ago

sumone-compbio commented 9 months ago

Hi, some of the descriptors are showing values as a string saying multiple fragments, e.g. multiple fragments (SpAbs_A/SpAbs), multiple fragments (VE1_A/VE1), etc. What does it mean and how to fix it?

JacksonBurns commented 9 months ago

@sumone-compbio that means the descriptor is ill-defined for your molecule, and based on the error it seems like it has something to do with a lack of connectivity. I will also note that I have a fork of mordred called mordredcommunity that has some fixes applied to it so that it works with the latest versions of Python: https://github.com/JacksonBurns/mordred-community