imperialchem / python-prog-intro
Imperial Chemistry department's introduction to programming using Python
☆9Updated this week
Alternatives and similar repositories for python-prog-intro
Users that are interested in python-prog-intro are comparing it to the libraries listed below
Sorting:
- Lab policies, training, style guides, etc.☆35Updated last year
- A simple Git cheat sheet☆7Updated 5 years ago
- Best Practices article intended for LiveCoMS☆41Updated 5 years ago
- ☆54Updated 5 years ago
- Quantum mechanic mass spectrometry calculation program☆46Updated 5 months ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆21Updated 7 months ago
- Materials for 0.5-day MDAnalysis workshops☆9Updated 3 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- ☆40Updated 2 years ago
- ☆35Updated 8 months ago
- Create molecular hashes☆27Updated 5 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated 3 months ago
- Interactive plotting of data annotated with molecule structures.☆12Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- The App Store for VMD extensions.☆12Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆63Updated 2 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- Analysis of non-covalent interactions in MD trajectories☆56Updated 4 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- Direct-to-SVG small molecule drawer.☆24Updated 3 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated 10 months ago
- ☆32Updated last month
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- VMD plugin to calculate and visualize clusters of conformations for a trajectory☆21Updated 6 years ago
- Physical validation of molecular simulations☆56Updated last month
- Generate canonical molecule identifiers for quantum chemistry database