AstraZeneca / hsqc_structure_elucidationLinks
Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on HSQC simulations
☆15Updated last year
Alternatives and similar repositories for hsqc_structure_elucidation
Users that are interested in hsqc_structure_elucidation are comparing it to the libraries listed below
Sorting:
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- Store your chemical data in a single file!☆12Updated 2 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆11Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Computational Chemistry☆22Updated this week
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆24Updated 2 weeks ago
- A molecular identifier and descriptor for all domains of chemistry.☆24Updated 6 months ago
- ☆14Updated 3 years ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 7 months ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆19Updated 2 weeks ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Access to data for workshops and extended tests of MDAnalysis.☆18Updated 9 months ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- ☆37Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- ☆12Updated 6 years ago
- Python program for modelling and simulating polymers.☆37Updated 2 weeks ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆18Updated 2 years ago
- ☆29Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago