Alternatives and similar repositories for molskill

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

• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆71Updated 8 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 10 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 5 months ago
• molecularinformatics / roshambo
  ☆92Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆79Updated 8 months ago
• wenhao-gao / SynNet
  ☆95Updated 3 years ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆67Updated 3 weeks ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆87Updated last month
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆84Updated 3 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆63Updated last year
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆93Updated 2 months ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆161Updated this week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆137Updated 2 months ago
• MolecularAI / maize
  A graph-based workflow manager for computational chemistry pipelines
  ☆68Updated 10 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆69Updated last year
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆92Updated 4 years ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆150Updated last year
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆46Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆79Updated 9 months ago
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆83Updated last year
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆46Updated 3 years ago
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• molecularinformatics / Computational-ADME
  ☆100Updated last year
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆95Updated this week
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• KeenThera / SECSE
  Systemic Evolutionary Chemical Space Exploration for Drug Discovery
  ☆86Updated 5 months ago
• datamol-io / splito
  Machine Learning dataset splitting for life sciences.
  ☆36Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆60Updated 4 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆49Updated 2 years ago