Alternatives and similar repositories for crem

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

• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆218Updated 3 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated last month
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆185Updated this week
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆207Updated 9 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆144Updated last year
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆202Updated last week
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆188Updated last month
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆421Updated this week
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆223Updated this week
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆148Updated 2 years ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆190Updated last year
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆141Updated 6 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆188Updated 4 months ago
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆289Updated 3 weeks ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆236Updated last month
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆182Updated 3 years ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆238Updated 2 weeks ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆184Updated last year
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆219Updated last year
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆172Updated 5 years ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆237Updated 2 years ago
• MolecularAI / ReinventCommunity
  ☆165Updated 3 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆140Updated last week
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆306Updated last month
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆163Updated last year
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆260Updated 7 months ago
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆301Updated last year
• rxn4chemistry / rxnmapper
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…
  ☆314Updated 3 weeks ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆112Updated 4 years ago