ghiander / chemprop-jazzy
Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
☆16Updated 3 months ago
Alternatives and similar repositories for chemprop-jazzy:
Users that are interested in chemprop-jazzy are comparing it to the libraries listed below
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 3 weeks ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last month
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 7 months ago
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- ☆12Updated 11 months ago
- ☆11Updated 5 months ago
- ☆16Updated 8 months ago
- Python API for Pharmer☆12Updated 5 years ago
- ☆16Updated 9 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆11Updated 6 months ago
- ☆11Updated 9 months ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 2 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- A Python tool for creating and downsampling chemical pointclouds.☆11Updated last week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- ☆34Updated last year
- ☆13Updated 3 years ago
- ☆12Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆26Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 11 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 11 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated last month
- Augmented Memory and Beam Enumeration implementation☆24Updated 10 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- A tutorials suite for BioSimSpace.☆24Updated 2 weeks ago