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josejimenezluna / delfta

Δ-QML for medicinal chemistry
GNU Affero General Public License v3.0
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xtb refactor for fully-connected graph #71

Closed josejimenezluna closed 2 years ago

josejimenezluna commented 2 years ago

xtb https://github.com/josejimenezluna/delfta/blob/091ef8a4181adac5105901b29c7292fda4af1869/delfta/xtb.py#L114

josejimenezluna commented 2 years ago

Also modify tests

josejimenezluna commented 2 years ago

Pending PR, this is solved.