PatWalters / useful_rdkit_utils

Related projects ⓘ

Alternatives and complementary repositories for useful_rdkit_utils

• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆130Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆206Updated last year
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆150Updated this week
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆120Updated last month
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆108Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆84Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆116Updated 4 months ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆214Updated last week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆149Updated 3 months ago
• molecularinformatics / Computational-ADME
  ☆71Updated 9 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆193Updated 2 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆209Updated 6 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆181Updated last week
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last week
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆101Updated 3 weeks ago
• MolecularAI / ReinventCommunity
  ☆154Updated 2 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• PatWalters / chem_tutorial
  ☆89Updated 2 years ago
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆18Updated 8 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆99Updated 6 months ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆143Updated last year
• molecularinformatics / roshambo
  ☆61Updated 2 months ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆159Updated 4 years ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆60Updated 3 weeks ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆119Updated 3 months ago
• oxpig / DeLinker
  ☆117Updated 2 years ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆86Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week