Alternatives and similar repositories for graphchem

Users that are interested in graphchem 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
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆44Updated 7 years ago
• NatLabRockies / alfabet
  Machine learning predictions of bond dissociation energy
  ☆67Updated last year
• PatWalters / solubility
  An implementation of Delaney's ESOL method using the RDKit
  ☆62Updated 7 years ago
• jeffrichardchemistry / pySiRC
  Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
  ☆13Updated 4 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆32Updated last year
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆25Updated 7 months ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆26Updated 4 months ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆82Updated 2 months ago
• NatLabRockies / m2p
  ☆35Updated 6 months ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆32Updated 3 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated 2 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆49Updated 3 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆43Updated last year
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆41Updated 5 years ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆38Updated 3 months ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 9 months ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆38Updated 2 years ago
• delton137 / mmltoolkit
  Molecular machine learning toolkit
  ☆28Updated 4 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• NatLabRockies / polyID
  ☆16Updated 3 months ago
• rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks
  GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
  ☆47Updated 7 months ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆21Updated 4 years ago
• fhvermei / SolProp_ML
  ☆22Updated 2 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• ifyoungnet / ChemDes
  An integrated web-based platform for molecular descriptor and fingerprint computation
  ☆13Updated 9 years ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆22Updated last year