3dmol / jupyterlab_3DmolLinks
JupyterLab extension for py3Dmol
☆22Updated 3 years ago
Alternatives and similar repositories for jupyterlab_3Dmol
Users that are interested in jupyterlab_3Dmol are comparing it to the libraries listed below
Sorting:
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆29Updated last month
- An open set of tools for automating tasks relating to small molecules☆68Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- An application for configuring and running simulations with OpenMM☆75Updated 3 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- 2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js☆83Updated 7 years ago
- Physical validation of molecular simulations☆57Updated last month
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- pKa estimates for proteins using an ensemble approach☆29Updated 4 months ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆79Updated 2 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A Fast Chemical Graph Generator☆87Updated 2 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- MD trajectory server☆35Updated 2 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- Advanced toolkit for binding free energy calculations☆33Updated 2 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆55Updated last week
- LOOS: a lightweight object-oriented structure analysis library☆125Updated last month
- psi4+RDKit☆104Updated 6 months ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last month
- A conda-smithy repository for ambertools.☆11Updated 8 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year