frozen_requirements.txt
# this is not read by setup. It is here solely for RTD and user interest
requests==2.31.0
# ipython # Specifying a version causes drama in colab which is using IPython 7.x
numpy==1.21.6 # 1.22.4 does not seem to exist for 3.7 (i.e. colab)
scipy==1.10.0 # 1.8.1 (i.e. colab)
pandas==1.3.5 # 1.4.2
pebble==4.6.3
rdkit==2022.3.2.1
rdkit-to-params==1.2.3 # MF authored this
molecular-rectifier==0.1.10 # MF authored this
singledispatchmethod== 1.0 # backport for python 3.7
typing_extensions==4.8.0 # backport for python 3.7
singledispatchmethod== 1.0 # backport for python 3.8
matplotlib==3.5.2 # optional
smallworld-api==1.1 # optional. MF authored this
sqlitedict==2.0.0 # optional
pyyaml==6.0