Libraries to help developers express architectural abstractions in Java code
- architecture
- java
- domain-driven-design
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Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
Associated Repository for "Translation between Molecules and Natural Language"
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
- cheminformatics
- dft-calculations
- automation
- feature
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
CGRs, molecules and reactions manipulation
Accelerated similarity searching of small molecules (bioconductor package)