numpy>=1.24
xyzgraph>=1.6.8
cclib
graphrc>=1.3.6
cairosvg
resvg-py
Pillow
ipykernel>=7.2.0

[all]
rdkit
ase
vmol>=3.0rc7

[cif]
ase

[smi]
rdkit

[v]
vmol>=3.0rc7
