chembl / FPSim2Links
Simple package for fast molecular similarity searches
☆156Updated 2 months ago
Alternatives and similar repositories for FPSim2
Users that are interested in FPSim2 are comparing it to the libraries listed below
Sorting:
- A script to run structural alerts using the RDKit and ChEMBL☆152Updated 2 years ago
- LillyMol Public Code☆118Updated 2 months ago
- Scoring of shape and ESP similarity with RDKit☆228Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆201Updated 9 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆118Updated 2 years ago
- Molecule Validation and Standardization☆175Updated 5 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆181Updated 5 months ago
- ☆89Updated last year
- ☆97Updated last year
- 3D pharmacophore signatures and fingerprints☆111Updated 6 months ago
- pythonic interface to virtual screening software☆91Updated 2 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆88Updated 2 weeks ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆93Updated 2 years ago
- ChEMBL database structure pipelines☆229Updated 2 months ago
- Molecular MHFP fingerprints for cheminformatics applications☆95Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated 2 weeks ago
- A foundational package for molecular predictive modelling☆94Updated last year
- BitBIRCH clustering algorithm☆114Updated 3 weeks ago
- A Python package for processing molecules with RDKit in scikit-learn☆207Updated last week
- lwreg is a lightweight registration system for chemical registration and data storage.☆79Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆131Updated last week
- Thompson Sampling☆78Updated 6 months ago
- RDKit related blog posts, notebooks, and data.☆147Updated last week
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- Kinase-focused fragment library☆66Updated last week
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 2 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆205Updated last month
- Some useful RDKit functions☆209Updated 2 weeks ago