chembl / FPSim2
Simple package for fast molecular similarity searches
☆125Updated last month
Alternatives and similar repositories for FPSim2:
Users that are interested in FPSim2 are comparing it to the libraries listed below
- A script to run structural alerts using the RDKit and ChEMBL☆136Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆112Updated last year
- Scoring of shape and ESP similarity with RDKit☆211Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆184Updated last month
- pythonic interface to virtual screening software☆86Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆117Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆170Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆163Updated 6 months ago
- ☆73Updated 6 months ago
- Some useful RDKit functions☆155Updated 2 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- LillyMol Public Code☆100Updated 6 months ago
- ☆82Updated last year
- Kinase-focused fragment library☆64Updated last month
- ☆68Updated this week
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated this week
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated 5 months ago
- Molecule Validation and Standardization☆167Updated 4 years ago
- QSARtuna: QSAR model building with the optuna framework☆115Updated 4 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆87Updated 2 years ago
- Materials from the 2022 UGM☆44Updated 2 years ago
- Molecular filtering for drug discovery.☆54Updated 2 months ago
- 3D pharmacophore signatures and fingerprints☆103Updated 2 months ago
- ☆86Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- ChEMBL database structure pipelines☆198Updated 6 months ago
- ☆95Updated 4 years ago
- ☆73Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆63Updated 2 months ago
- A Python library for structural cheminformatics☆94Updated 3 weeks ago