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:
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆31Updated last year
- ☆24Updated 2 months ago
- ☆27Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆28Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 11 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last week
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 years ago
- ☆13Updated 4 years ago
- ☆35Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 8 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆25Updated 3 years ago
- ☆14Updated 3 years ago
- Synthetic Bayesian Classification☆46Updated 4 years ago
- Multiscale Simulation Tool for Backmapping☆19Updated this week
- A new python package to visualize molecules in dots hover☆13Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Fast Molecular Property Prediction with mordredcommunity☆50Updated last week
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- Free Parametrization for Small Molecules☆36Updated 2 weeks ago
- A tutorials suite for BioSimSpace.☆26Updated 4 months ago
- ☆28Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year