openff-toolkit/devtools/conda-envs/rdkit.yaml at 3a5fb1e36ff018eca715c3d49f9e4215a1600b09 · openforcefield/openff-toolkit · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
name: openff-toolkit-test-rdkit
channels:
  - conda-forge
dependencies:
    # Base depends
  - python
  - versioningit
  - packaging
  - numpy
  - networkx
  - cachetools
  # https://github.com/openforcefield/openff-toolkit/issues/2150
  - xmltodict <=1.0.2
  - python-constraint
  - openmm >=7.6
  - openff-forcefields >=2023.05.1
  - openff-units
  - openff-amber-ff-ports
  - openff-utilities >=0.1.5
  - openff-interchange-base >=0.5
  - openff-nagl-base >=0.4.0
  - openff-nagl-models >=0.3.0
  - typing_extensions
    # Toolkit-specific
    # https://github.com/rdkit/rdkit/issues/7221 and https://github.com/rdkit/rdkit/issues/7583
  - rdkit !=2024.03.6,!=2024.03.5
    # Test-only/optional/dev/typing
  - pytest =8
  - pytest-cov
  - pytest-xdist
  - pytest-rerunfailures
  - pyyaml
  - toml
  - bson
  - msgpack-python
  - pydantic
  - qcelemental
  - qcportal >=0.50
  - qcengine
  - nglview