EliLillyCo / LillyMolLinks
LillyMol Public Code
☆117Updated 2 months ago
Alternatives and similar repositories for LillyMol
Users that are interested in LillyMol are comparing it to the libraries listed below
Sorting:
- ☆76Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated this week
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- ☆89Updated last year
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆92Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆130Updated last month
- ☆95Updated last year
- The graph-convolutional neural network for pka prediction☆89Updated last year
- Simple package for fast molecular similarity searches☆154Updated last month
- The official repository of Uni-pKa☆82Updated 6 months ago
- Kinase-focused fragment library☆66Updated 2 weeks ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆150Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆74Updated last week
- Benchmark set for relative free energy calculations.☆116Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆108Updated 5 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆48Updated 2 months ago
- Molecular MHFP fingerprints for cheminformatics applications☆93Updated 2 years ago
- Thompson Sampling☆76Updated 5 months ago
- pythonic interface to virtual screening software☆91Updated last month
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Scoring of shape and ESP similarity with RDKit☆227Updated 2 months ago
- The Chemical Data Processing Toolkit☆101Updated this week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆87Updated 2 weeks ago
- BitBIRCH clustering algorithm☆112Updated last week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- Simple, lightweight package for genetic algorithms on molecules☆57Updated 11 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆199Updated 9 months ago
- ☆96Updated 8 months ago