jeffrichardchemistry / molbokehLinks
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
Sorting:
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆31Updated 2 years ago
- Store your chemical data in a single file!☆12Updated 5 months ago
- fastsolv python package, website, and paper code☆37Updated 2 months ago
- ☆25Updated 3 months ago
- Free Parametrization for Small Molecules☆47Updated 3 weeks ago
- Synthesis generative model☆47Updated 6 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 9 months ago
- Multiscale Simulation Tool for Backmapping☆19Updated last month
- A tutorials suite for BioSimSpace.☆28Updated last week
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆14Updated 6 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- ☆13Updated 2 years ago
- ☆13Updated 3 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 10 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆43Updated 3 weeks ago
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated last month
- Quick and dirty protonation☆17Updated 3 years ago
- ☆16Updated 2 months ago
- ☆32Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆23Updated last month
- Contributed and additional nodes for maize☆17Updated 7 months ago
- fast functionalisation of molecules☆37Updated 3 years ago