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pnnl
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isicle
In silico chemical library engine for high-accuracy chemical property prediction
BSD 3-Clause "New" or "Revised" License
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TINKER changes
#25
Open
jessbade
opened
9 months ago
jessbade
commented
9 months ago
TINKERParser has no self._parse_charge() function
Add documentation on passing path to TINKER install
Move TINKER lists to resource files and out of md, parse modules
Add TINKER testing in test_md, test_parse