Alternatives and similar repositories for ML4MolEng:

Users that are interested in ML4MolEng are comparing it to the libraries listed below

• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated 3 weeks ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆48Updated this week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated 2 weeks ago
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆57Updated last week
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆36Updated last week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆63Updated 2 weeks ago
• coleygroup / sparrow
  ☆46Updated 3 weeks ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• MolecularAI / maize
  A graph-based workflow manager for computational chemistry pipelines
  ☆45Updated this week
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated 3 weeks ago
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆22Updated last month
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆52Updated 3 weeks ago
• maccallumlab / martini_openmm
  ☆53Updated last year
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆16Updated this week
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆39Updated 11 months ago
• marrink-lab / martini-forcefields
  Collection of interaction and molecule parameters for the Martini3 force-field
  ☆14Updated 2 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆34Updated last year
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆90Updated last month
• batistagroup / ChemSpaceAL
  ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
  ☆20Updated 8 months ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆78Updated 9 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆49Updated 3 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆52Updated 4 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• YAMACS-SML / YAMACS
  Yasara plugins for Gromacs users
  ☆26Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated last month
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 2 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆44Updated last month
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year