Alternatives and similar repositories for pySiRC

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

• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• fhvermei / SolProp_ML
  ☆21Updated 2 years ago
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆44Updated 7 years ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆68Updated 4 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
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆24Updated 3 weeks ago
• MaginnGroup / SP_ML_CC
  GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"
  ☆12Updated last year
• ecrl / graphchem
  Graph-based machine learning for chemical property prediction
  ☆32Updated 7 months ago
• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆24Updated 6 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• dylanwal / BigSMILES
  BigSMILES
  ☆10Updated last year
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 5 months ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated last month
• NREL / polyID
  ☆16Updated 3 months ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated last week
• licheng-xu-echo / SPMS
  A Molecular Stereostructure Descriptor based on Spherical Projection
  ☆13Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• PodewitzLab / PyConSolv
  ☆24Updated 2 months ago
• mcsorkun / Conformer-Search
  A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
  ☆12Updated 5 years ago
• mcsorkun / AqSolDB
  AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.
  ☆23Updated 5 years ago
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆67Updated 3 months ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆26Updated 5 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆80Updated 3 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• TUHH-TVT / openCOSMO-RS_cpp
  ☆16Updated 5 months ago