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UnixJunkie / ACPC

Chemoinformatics tool for ligand-based virtual screening
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add an option to ignore hydrogen atoms #7

Open UnixJunkie opened 8 years ago

UnixJunkie commented 8 years ago

at least during parsing of MOL2 files there is some work saved already in the branch https://github.com/UnixJunkie/ACPC/tree/no_hydrogens

UnixJunkie commented 8 years ago

Maybe the proper way is to add hydrogen contributions to the heavy atoms they are attached to; as is done in the hydrophobic space. Also, we must check if ignoring hydrogens decrease the performance.