PatWalters / sfiLinks
An implementation of the Solubility Forecast Index (SFI)
☆23Updated last month
Alternatives and similar repositories for sfi
Users that are interested in sfi are comparing it to the libraries listed below
Sorting:
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 10 months ago
- ☆35Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- ☆12Updated 4 years ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- A Python tool for creating and downsampling chemical pointclouds.☆13Updated 7 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated last month
- ☆26Updated 2 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- ☆32Updated 3 months ago
- ☆27Updated 4 years ago
- ☆28Updated 6 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Contributed and additional nodes for maize☆18Updated 2 weeks ago
- ☆13Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆38Updated 2 weeks ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- cime public repository☆32Updated 2 years ago