jeffrichardchemistry / molbokeh
A new python package to visualize molecules in dots hover
☆13Updated last year
Alternatives and similar repositories for molbokeh:
Users that are interested in molbokeh are comparing it to the libraries listed below
- Quick and dirty protonation☆16Updated 2 years ago
- ☆12Updated 6 months ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Store your chemical data in a single file!☆12Updated 3 weeks ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆23Updated last week
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆11Updated 6 months ago
- Contributed and additional nodes for maize☆14Updated 3 weeks ago
- A collection of notebooks and scripts for the prediction of follow-up compounds in☆11Updated 4 months ago
- ☆15Updated last year
- ☆19Updated 2 years ago
- ☆11Updated last year
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆14Updated last week
- ☆13Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆23Updated 10 months ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- ☆22Updated 6 months ago
- ☆29Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 10 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 3 weeks ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆12Updated 2 years ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated 9 months ago
- Hierarchical template correction for chemical reactions☆14Updated 8 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated 11 months ago
- ☆37Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago