Alternatives and similar repositories for scscore:

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

• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆81Updated 3 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆75Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆65Updated 2 months ago
• PatWalters / TS
  Thompson Sampling
  ☆63Updated 2 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆163Updated 7 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated this week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆136Updated last year
• pandegroup / reaction_prediction_seq2seq
  ☆66Updated 5 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆104Updated 9 months ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆92Updated 5 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 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…
  ☆25Updated 11 months ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆155Updated last year
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆73Updated 7 months ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• oxpig / DeLinker
  ☆123Updated 2 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆76Updated 3 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆68Updated 2 months ago
• molecularinformatics / roshambo
  ☆73Updated 6 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆211Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆73Updated 2 months ago
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆55Updated 7 months ago
• PatWalters / workshop
  ☆64Updated 4 years ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆170Updated this week
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated this week