zmzhang / SigmaCCSLinks
Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification
☆17Updated 2 years ago
Alternatives and similar repositories for SigmaCCS
Users that are interested in SigmaCCS are comparing it to the libraries listed below
Sorting:
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆25Updated 3 years ago
- Chemprop benchmarking scripts and data for v1☆31Updated last year
- ☆14Updated last year
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Updated 3 years ago
- Deep learning for molecules quantum chemistry properties prediction☆40Updated 4 years ago
- ☆29Updated 3 weeks ago
- A Python toolbox to work with molecular similarity☆44Updated 5 months ago
- ☆12Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Run OpenMM with forces provided by any Python program☆38Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- ☆12Updated 7 years ago
- ☆31Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Mindless molecule generator in a Python package.☆39Updated 3 weeks ago
- Quantum mechanic mass spectrometry calculation program☆48Updated 6 months ago
- Python script to lookup pKa values☆26Updated 5 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- ☆17Updated 4 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Machine learning workflows for the OpenADMET project☆40Updated last week
- Python program for modelling and simulating polymers.☆39Updated last month
- ☆11Updated 3 years ago