Ani numeric differentiation - #5

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manangoel99 wants to merge 8 commits into

ANI-Integration-Checkfrom

ANI-NumericDifferentiation

Commits on Aug 16, 2020

Merge branch 'master' of https://github.com/rdkit/rdkit into ANI-ForwardPass
manangoel99
committed
e13a736
- Removed unnecessary array type casts to make AEV generation faster
manangoel99
committed
c59ace3
Implemented numeric differentiation of predicted energy by perturbing the atom along + and - x, y and axes and finding derivative by first principle
manangoel99
committed
2445d20

Commits on Aug 17, 2020