Alternatives and similar repositories for rdkit-scripts:

Users that are interested in rdkit-scripts are comparing it to the libraries listed below

• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆73Updated last month
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆37Updated 2 weeks ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆44Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated last year
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• molecularinformatics / roshambo
  ☆71Updated 5 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆61Updated 2 months ago
• PatWalters / TS
  Thompson Sampling
  ☆60Updated last month
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆50Updated 2 weeks ago
• DrugBud-Suite / CADD_Vault
  ☆43Updated last week
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆43Updated 2 weeks ago
• czodrowskilab / VSFlow
  ☆86Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated 2 weeks ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆73Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 11 months ago
• healx / lig3dlens
  ☆51Updated last week
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆44Updated 2 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• greglandrum / rdkit-blog-fastpages
  ☆19Updated 2 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆47Updated last month
• cimm-kzn / 3D-MIL-QSAR
  MIL for ligand bioactivity prediction
  ☆55Updated 6 months ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆34Updated last year
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆64Updated 2 weeks ago