cepid-cces / hpccsLinks
The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based on the Trajectory Method (TM), HPCCS was parallelized and optimized to be an user-friendly program.
☆16Updated 5 years ago
Alternatives and similar repositories for hpccs
Users that are interested in hpccs are comparing it to the libraries listed below
Sorting:
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆17Updated 2 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆19Updated last week
- Quantum mechanic mass spectrometry calculation program☆47Updated 7 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- GNN models and Datasets for Halogen BDEs☆10Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- OpenMM plugin to interface with XTB☆16Updated 5 months ago
- Computational Chemistry Input Generator☆48Updated 8 months ago
- Modern and fast molecular analysis and modeling library for C++ and Python☆35Updated 2 months ago
- Python-based library for working with computational chemistry files☆19Updated 3 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 6 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated last month
- Molecular Visualization powered by Plotly☆17Updated 2 years ago
- Symbiotic computational chemistry; Public repository.☆20Updated 7 years ago
- ☆19Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆50Updated last year
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆19Updated 2 weeks ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆23Updated 2 years ago
- Partial Charge assignment for Molecular Dynamics☆20Updated 4 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆23Updated 3 years ago
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- Infrastructure to implement and train NNPs☆18Updated this week
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆60Updated 2 months ago
- Quick Reaction Coordinate using Python☆39Updated last year