Alternatives and similar repositories for ChemTSv2

Users that are interested in ChemTSv2 are comparing it to the libraries listed below

• molecularinformatics / roshambo
  ☆85Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 6 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆76Updated 5 months ago
• coleygroup / sparrow
  ☆55Updated 2 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆86Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆70Updated 3 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆45Updated last month
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆64Updated 2 years ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆93Updated last month
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 6 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated 3 weeks ago
• molecularinformatics / Computational-ADME
  ☆94Updated last year
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆49Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 8 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆75Updated 4 months ago
• DrugBud-Suite / CADD_Vault
  ☆54Updated 6 months ago
• connorcoley / scscore
  ☆106Updated 4 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆52Updated 3 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆61Updated last week
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆149Updated 9 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆66Updated 9 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 4 months ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆98Updated this week
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆78Updated 2 months ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆115Updated 3 weeks ago
• MolecularAI / maize
  A graph-based workflow manager for computational chemistry pipelines
  ☆66Updated 5 months ago