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Chemistry Development Kit
Open Source cheminformatics library.
- Cheminformatics
- Chemistry
- Computational Chemistry
- Java
- Pawn
- HTML
5
1733
Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis
Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis
- automation
- chemoinformatics
- Computational Chemistry
- + 6
- Chemical XYZ
- Other
- Jupyter Notebook
- + 5
2
9
QMCTorch
Use and design neural network ansatz wave function for real-space quantum Monte Carlo simulations of molecular systems.
- Computational Chemistry
- GPU
- High performance computing
- + 2
- Python
- TeX
2
0