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Author:
Maximilian Hartmann
Summary:
DELFIN is a modular computational chemistry platform that automates end-to-end molecular workflows — from SMILES input to realistic property predictions. It combines structure generation, DFT, semi-empirical methods, ML potentials, and AI tools behind a unified interface with an interactive browser-based dashboard.
Latest version:
1.1.12
Required dependencies:
ase
|
ipykernel
|
ipywidgets
|
mammoth
|
matplotlib
|
mendeleev
|
numpy
|
openbabel-wheel
|
pexpect
|
pillow
|
psutil
|
py3dmol
|
pymol-open-source
|
python-docx
|
rdkit
|
scikit-learn
|
scipy
|
stk
|
umap-learn
|
voila
Optional dependencies:
aizynthfinder
|
alignn
|
architector
|
black
|
cclib
|
chgnet
|
deepchem
|
flake8
|
mace-torch
|
matgl
|
molsimplify
|
morfeus-ml
|
mpi4py
|
nequip
|
nglview
|
plotly
|
pytest
|
pytest-cov
|
ruff
|
rxnmapper
|
schnetpack
|
torch
|
torchani
|
transformers
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