NFDI4Chem / nmrxiv
nmrXiv is currently developed as the FAIR, consensus-driven NMR data repository and computational platform. The ultimate goal is to accelerate broader coordination and data sharing among researchers by enabling storage, management, sharing and analysis of NMR data.
☆16Updated last month
Alternatives and similar repositories for nmrxiv:
Users that are interested in nmrxiv are comparing it to the libraries listed below
- Python package for the ASKCOS platform for prediction of chemical reactivity☆17Updated 3 years ago
- Access to data for workshops and extended tests of MDAnalysis.☆17Updated 7 months ago
- Force Distribution Analysis (FDA) for GROMACS☆32Updated 10 months ago
- Graph neural network for predicting NMR chemical shifts☆49Updated 2 years ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆18Updated 3 years ago
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆16Updated 9 months ago
- JupyterLab extension for py3Dmol☆20Updated 3 years ago
- Benchmarking common tasks on proteins in various languages and packages☆41Updated 4 years ago
- IUPAC SMILES+ Specification☆38Updated last year
- Python package built around protein structure and dynamics. OpenBabel-inspired objects.☆36Updated 9 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Run OpenMM with forces provided by any Python program☆33Updated 4 months ago
- Create macromolecular images☆31Updated 2 weeks ago
- Simple tool to convert Agilent, Bruker and Varian FID files to sound.☆16Updated 4 years ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆105Updated last year
- 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
- Modeling molecular ensembles with scalable data structures and parallel computing☆34Updated 2 months ago
- Search/browse interface and APIs for the Open Reaction Database☆20Updated 3 weeks ago
- A place for all knowledge regarding Research Data Management (RDM) in Chemistry☆11Updated last month
- GAMESS wrapper for Python☆44Updated last year
- A bare metal Python library for building and manipulating protein molecular structures☆16Updated 2 months ago
- ☆12Updated 10 years ago
- Data visualizations for biomolecular dynamics☆18Updated 6 years ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- Flexible storage of chemical topology for molecular simulation☆59Updated this week
- mmCIF Core Access Library☆42Updated last week
- Extracting medicinal chemistry intuition via preference machine learning☆105Updated last year
- A Fast Chemical Graph Generator☆80Updated 2 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated last month
- Δ-QML for medicinal chemistry☆98Updated last year