Alternatives and similar repositories for MolPipeline

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

• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆197Updated last month
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆213Updated 2 weeks ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆232Updated 4 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆216Updated 3 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆202Updated 11 months ago
• molecularinformatics / Computational-ADME
  ☆98Updated last year
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆159Updated 3 months ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆159Updated last week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆153Updated 2 years ago
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆177Updated 3 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆182Updated 7 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆115Updated 2 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆149Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆257Updated last week
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆211Updated last year
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆151Updated this week
• molecularinformatics / roshambo
  ☆91Updated last year
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆176Updated 2 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆90Updated last week
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 9 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆229Updated last month
• kochgroup / intro_pharma_ai
  A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
  ☆157Updated 3 months ago
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆263Updated 7 months ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆127Updated 3 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…
  ☆217Updated last month
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆94Updated last year
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆160Updated 3 months ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆151Updated 2 years ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆197Updated last year