Alternatives and similar repositories for pySiRC

Users that are interested in pySiRC are comparing it to the libraries listed below

• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆42Updated 6 years ago
• PEESEgroup / Pure-Component-Property-Estimation
  ☆28Updated 2 years ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆63Updated 2 months ago
• edgarsmdn / GNN_IAC
  This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of in…
  ☆13Updated 2 years ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• ecrl / graphchem
  Graph-based machine learning for chemical property prediction
  ☆32Updated 5 months ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆24Updated 4 months ago
• NREL / m2p
  ☆31Updated 11 months ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated last month
• NREL / polyID
  ☆15Updated last month
• TUHH-TVT / openCOSMO-RS_py
  ☆73Updated last month
• dylanwal / BigSMILES
  BigSMILES
  ☆10Updated last year
• mcsorkun / AqSolDB
  AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.
  ☆22Updated 5 years ago
• edgarsmdn / GH-GNN
  Gibbs-Helmholtz Graph Neural Network
  ☆19Updated last year
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• automatedchemistry / flowchem
  Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.
  ☆16Updated 3 weeks ago
• MaginnGroup / SP_ML_CC
  GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"
  ☆12Updated 11 months ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆30Updated last year
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated 10 months ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆21Updated 4 months ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆35Updated 4 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last week
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆36Updated 3 weeks ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• PatWalters / solubility
  An implementation of Delaney's ESOL method using the RDKit
  ☆58Updated 6 years ago
• licheng-xu-echo / SPMS
  A Molecular Stereostructure Descriptor based on Spherical Projection
  ☆12Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• TUHH-TVT / openCOSMO-RS_cpp
  ☆17Updated 3 months ago