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add an option to ignore hydrogen atoms

Open UnixJunkie opened this issue 9 years ago • 1 comments

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 avatar Mar 08 '16 17:03 UnixJunkie

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.

UnixJunkie avatar May 03 '16 11:05 UnixJunkie