zmzhang / SigmaCCS
Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification
☆16Updated last year
Alternatives and similar repositories for SigmaCCS:
Users that are interested in SigmaCCS are comparing it to the libraries listed below
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆21Updated 2 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Updated last year
- ☆13Updated last year
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated 5 months ago
- ☆15Updated 3 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- Automated analysis of LCMS data for high throughput chemistry experiments☆18Updated last week
- ☆26Updated 11 months ago
- Quantum mechanic mass spectrometry calculation program☆46Updated 4 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 9 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆10Updated 3 years ago
- Python program for modelling and simulating polymers.☆34Updated 2 weeks ago
- Efficiently predicting high resolution mass spectra with graph neural networks☆26Updated last year
- Tautomer ratios in solution☆25Updated 3 years ago
- Chemprop benchmarking scripts and data for v1☆26Updated 10 months ago
- Generator of SMILES string from bigSMILES with extension☆19Updated last week
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Geometric super-resolution for molecular geometries☆40Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆20Updated 8 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆36Updated 3 years ago
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆20Updated last week
- The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based…☆15Updated 4 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- The official repository of Uni-pKa☆51Updated 2 weeks ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆19Updated 3 months ago
- ☆17Updated 4 years ago