jeffrichardchemistry / molbokeh
A new python package to visualize molecules in dots hover
☆12Updated last year
Alternatives and similar repositories for molbokeh:
Users that are interested in molbokeh are comparing it to the libraries listed below
- ☆11Updated last year
- Store your chemical data in a single file!☆12Updated this week
- Python program for modelling and simulating polymers.☆29Updated last week
- ☆12Updated 4 months ago
- ☆12Updated last year
- Quick and dirty protonation☆16Updated 2 years ago
- ☆21Updated 4 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆18Updated 3 months ago
- A deep reinforcement learning library for conformer generation.☆19Updated 10 months ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 8 months ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆19Updated 10 months ago
- ☆29Updated last year
- A Python package for data-mining the QM9 dataset☆14Updated 3 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆17Updated 2 years ago
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆15Updated 7 months ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆11Updated 2 years ago
- ☆33Updated 11 months ago
- ☆36Updated last year
- Synthesis generative model☆36Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆17Updated 3 weeks ago
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆14Updated 6 months ago
- Chemistry-related Python utilities used in the RXN universe☆24Updated 7 months ago
- ☆14Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated last month
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆45Updated last month
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago