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
  ☆212Updated this week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆163Updated last week
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆156Updated last week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆136Updated last year
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆223Updated 2 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆198Updated 6 months ago
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆396Updated last week
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆171Updated last week
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆265Updated this week
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆137Updated 3 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆168Updated 7 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆184Updated last month
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆147Updated 2 years 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…
  ☆189Updated last month
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆183Updated last year
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆229Updated 4 months ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆212Updated last week
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆109Updated 4 years ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆173Updated 3 years ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆175Updated 9 months ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆169Updated 4 years ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆251Updated 4 months ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆177Updated this week
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆112Updated last year
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆230Updated last year
• oxpig / DeLinker
  ☆124Updated 2 years ago
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆149Updated 5 months ago
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆167Updated 3 months ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆176Updated 3 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆156Updated last year