Code

Add func#29

Code

Merged

FNTwin merged 20 commits intomainvalence-labs/OpenQDC:mainfrom add_funcvalence-labs/OpenQDC:add_funcCopy head branch name to clipboardDec 1, 2023

+748-203

Commits

Commits on Nov 13, 2023

• For nikhil

  FNTwin

  committed
  1b06437

Commits on Nov 14, 2023

• Component values

  FNTwin

  committed
  22c8609

Commits on Nov 15, 2023

• wip

  prtos

  committed
  28bbf00

• Merge branch 'main' of github.com:OpenDrugDiscovery/openQDC into main

  prtos

  committed
  70d0071

• Precomputed stats

  FNTwin

  committed
  4c8bf76

• Fixes + black

  FNTwin

  committed
  c349f05

• update init to not call openqdc.datasets everytime

  FNTwin

  committed
  6a67b79

• RMS Spice fix

  FNTwin

  committed
  0dca850

Commits on Nov 17, 2023

• combine smiles and subset into one artifact

  prtos

  committed
  32caf77

Commits on Nov 27, 2023

• Fix xyz save + Updated e0 matrix to fix PCQM

  FNTwin

  committed
  f74a6df

Commits on Nov 28, 2023

• GDML Stats, Improvements, Exceptions, Forces as None if not present in the _stats

  FNTwin

  committed
  97f093c

• Fix the downloading issue and incompatibilities with new file types

  FNTwin

  committed
  51a5191

• change format for many reasons

  prtos

  committed
  16dcb4e

• Merged format_change + Fix NOT_DEFINED

  FNTwin

  committed
  74f1c19

• On the fly calculation

  FNTwin

  committed
  2bf9050

• Update base.py

  prtos

  authored
  c90192a

• raise correct Error + cleaning

  FNTwin

  committed
  67bf201

• Local caching statistics

  FNTwin

  committed
  52f69ce

Commits on Nov 29, 2023

• Fix on incorrect unit changing, stats calculated on original units, conversion on the fly

  FNTwin

  committed
  f38bda1

• Deepcopy dict to avoid reference issue

  FNTwin

  committed
  0197dd0