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Meeko
Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
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Change `bad_charge_ok` to `set_bad_charges_to_zero` in `writer.py`
#92
Open
amorehead
opened
3 months ago
amorehead
commented
3 months ago
Changes
bad_charge_ok
to
set_bad_charges_to_zero
in
writer.py
to reduce potential user confusion caused by exporting PDBQT files with (potentially)
nan
or
inf
charge values.
bad_charge_ok
toset_bad_charges_to_zero
inwriter.py
to reduce potential user confusion caused by exporting PDBQT files with (potentially)nan
orinf
charge values.