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:
- Enable cheminformatics and quantum chemistry☆77Updated last year
- 2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js☆83Updated 7 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- 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
- MD trajectory server☆35Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆57Updated last week
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆29Updated last week
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- A Fast Chemical Graph Generator☆89Updated 2 years ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated last month
- A comprehensive toolkit for predicting free energies☆58Updated 11 months ago
- An open set of tools for automating tasks relating to small molecules☆68Updated 4 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Physical validation of molecular simulations☆57Updated 2 months ago
- psi4+RDKit☆104Updated 6 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆56Updated 3 weeks ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- An application for configuring and running simulations with OpenMM☆75Updated last month
- pKa estimates for proteins using an ensemble approach☆29Updated 5 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated last week
- 2D/3D generation for small compounds☆33Updated 5 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 4 years ago
- Tinker-GPU: Next Generation of Tinker with GPU Support☆55Updated 3 weeks ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Materials for the oxford computational biochemistry course including python☆48Updated 2 years ago