qcxms / QCxMS
Quantum mechanic mass spectrometry calculation program
☆45Updated 2 months ago
Alternatives and similar repositories for QCxMS:
Users that are interested in QCxMS are comparing it to the libraries listed below
- Repository for Chemical Perception Sampling Tools☆19Updated 6 months ago
- In silico chemical library engine for high-accuracy chemical property prediction☆58Updated this week
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 3 years ago
- Direct-to-SVG small molecule drawer.☆24Updated 3 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆25Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Fiora is an in silico fragmentation algorithm for small compounds that produces simulated tandem mass spectra (MS/MS). The framework empl…☆26Updated last week
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated this week
- Computational chemistry benchmark data sets for non-covalent interactions☆26Updated last month
- Lab policies, training, style guides, etc.☆35Updated 10 months ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆22Updated 2 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆21Updated 4 months ago
- A simple Git cheat sheet☆7Updated 4 years ago
- VMD Audio/Text control with natural language☆18Updated 3 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Enable cheminformatics and quantum chemistry☆72Updated last year
- Automated analysis of LCMS data for high throughput chemistry experiments☆17Updated 3 months ago
- Advanced toolkit for binding free energy calculations☆32Updated last month
- 2D/3D generation for small compounds☆32Updated 5 years ago
- ☆32Updated 2 months ago
- Best Practices article intended for LiveCoMS☆38Updated 5 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- Create molecular hashes☆27Updated 5 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆27Updated 7 months ago
- Package for reading, analysis and visualization of metadynamics HILLS with 3 collective variables (addendum to metadynminer)☆11Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆51Updated last month