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Chemistry Development Kit
Open Source cheminformatics library.
- Cheminformatics
- Chemistry
- Computational Chemistry
- (HTML)
- (Java)
- (Pawn)
5
1833
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
- (Automake)
- ("Chemical XYZ")
- (HTML)
- + 5
2
16
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