Alternatives and similar repositories for descriptastorus

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

• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆240Updated 2 years ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆186Updated 3 years ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆243Updated 3 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆214Updated 11 months ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆149Updated 2 years ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆237Updated 2 months ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆163Updated last year
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆194Updated last month
• ecrl / padelpy
  A Python wrapper for PaDEL-Descriptor software
  ☆211Updated 3 months ago
• pcko1 / Deep-Drug-Coder
  A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…
  ☆186Updated 2 years ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆174Updated 5 years ago
• MolecularAI / ReinventCommunity
  ☆164Updated 3 years ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆200Updated last month
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆146Updated 2 years ago
• OpenDrugAI / AttentiveFP
  ☆186Updated 2 years ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆222Updated this week
• datamol-io / molfeat
  molfeat - the hub for all your molecular featurizers
  ☆217Updated 2 months ago
• ASKCOS / ASKCOS
  Software package for computer aided synthesis planning
  ☆235Updated last year
• OptiMaL-PSE-Lab / DeepDock
  Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…
  ☆180Updated 3 years ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆189Updated last year
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆188Updated 6 months ago
• XinhaoLi74 / SmilesPE
  SMILES Pair Encoding: A data-driven substructure representation of chemicals
  ☆207Updated 2 years ago
• EBjerrum / SMILES-enumeration
  SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
  ☆242Updated 3 years ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆132Updated 6 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆177Updated 3 months ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆149Updated 8 months ago
• rxn4chemistry / rxn4chemistry
  Python wrapper for the IBM RXN for Chemistry API
  ☆213Updated last year
• samoturk / mol2vec
  Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
  ☆273Updated 2 years ago
• oxpig / DeLinker
  ☆128Updated 2 years ago
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆311Updated 2 weeks ago