sigma-profile

Here are 3 public repositories matching this topic...

vainikanpete / ATLAS

A multi-scale computational suite for macroscopic thermodynamic phase modeling and extraction evaluation

extraction computational-chemistry thermodynamics solubility des orca phase-diagram sle activity-coefficients logp cosmo-rs deep-eutectic-solvents solid-liquid-equilibrium opencosmo-rs orcacosmo sigma-profile partition-coefficient free-energy-of-transfer

Updated May 21, 2026
Python

hnshaohua / sigma-profile-predictor

Star

A message-passing neural network (MPNN) model for predicting molecular sigma-profiles from SMILES strings. The model supports two prediction modes: MSE model and Composite model.

python deep-learning chemistry smiles molecular-prediction mpnn sigma-profile

Updated Aug 16, 2026
Python

311cleiton / SigmaScope

Star

SMILES in, COSMO-SAC sigma-profile out - selective retrieval from the CHAOS database, with polar and H-bond donor/acceptor surface areas.

cheminformatics thermodynamics rdkit solvation cosmo-sac sigma-profile hydrogen-bonding

Updated Aug 26, 2026
Python

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