Alternatives and similar repositories for ECFPinvert:

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

• RPirie96 / RGMolSA
  ☆33Updated 11 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 10 months ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• LindeSchoenmaker / SMILES-corrector
  ☆25Updated 9 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 4 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆34Updated 9 months ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆17Updated 2 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• knu-lcbc / MolForge
  ☆21Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆37Updated 2 weeks ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆24Updated 9 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 9 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆35Updated 2 weeks ago
• czodrowskilab / 5minfame
  ☆36Updated last year
• healx / lig3dlens
  ☆51Updated last week
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆34Updated 3 weeks ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆36Updated last year
• Shualdon / QupKake
  ☆25Updated 8 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆47Updated last month
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆57Updated this week
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆40Updated last week
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆48Updated 4 months ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆50Updated 2 weeks ago