ghiander / chemprop-jazzyLinks
Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
☆16Updated 11 months ago
Alternatives and similar repositories for chemprop-jazzy
Users that are interested in chemprop-jazzy are comparing it to the libraries listed below
Sorting:
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- ☆13Updated last year
- ☆35Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- ☆19Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆17Updated last year
- Contributed and additional nodes for maize☆18Updated last month
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆13Updated 11 months ago
- A tutorials suite for BioSimSpace.☆31Updated last month
- ☆12Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆25Updated last week
- 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
- A Python tool for creating and downsampling chemical pointclouds.☆13Updated 7 months ago
- GNEprop is a graph neural network-based model to predict antibacterial activity from molecular structures in virtual screening settings.☆27Updated last month
- ML-guided visual inspection for molecular docking☆20Updated 6 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆35Updated 3 months ago
- ☆27Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Code Space of SynLlama☆38Updated 3 weeks ago
- ☆25Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆27Updated this week
- Examples of MolScore implementations☆11Updated last year