Alternatives and similar repositories for crem

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

• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆209Updated 2 weeks ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆228Updated 2 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆152Updated 2 years ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆181Updated 5 months ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆257Updated 5 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆229Updated 2 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆205Updated last month
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆175Updated 5 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆201Updated 9 months ago
• 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…
  ☆212Updated this week
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆157Updated last month
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆206Updated last year
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆195Updated last year
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆241Updated 2 years ago
• MolecularAI / ReinventCommunity
  ☆169Updated 3 years ago
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆448Updated 2 weeks ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆207Updated last week
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆195Updated 2 years ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆191Updated 4 years ago
• rxn4chemistry / rxn4chemistry
  Python wrapper for the IBM RXN for Chemistry API
  ☆222Updated last month
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆339Updated this week
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆270Updated last year
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆151Updated 2 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆147Updated last week
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆178Updated 2 years ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆252Updated 4 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆116Updated last year
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆235Updated last month
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆175Updated last month
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆257Updated last year