Alternatives and similar repositories for mmltoolkit

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

• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 4 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆47Updated 5 years ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆50Updated 4 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 6 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆25Updated 4 months ago
• PatWalters / solubility
  An implementation of Delaney's ESOL method using the RDKit
  ☆60Updated 7 years ago
• gfm-collab / chemprop-IR
  ☆27Updated 4 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 9 months ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆37Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last month
• jidushanbojue / GraphRXN
  GraphRXN
  ☆29Updated 2 years ago
• iwatobipen / playground
  ☆37Updated 2 years ago
• PatWalters / kmeans
  K-means clustering
  ☆22Updated 4 years ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆49Updated 2 years ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆43Updated last month
• bayer-science-for-a-better-life / neuraldecipher
  Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…
  ☆26Updated 5 years ago
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆61Updated 3 years ago