Molecular Representations
Notes on SMILES, InChI, SELFIES, and other molecular formats.
Computational Chemistry
Notes on molecular simulation, cheminformatics, and computational approaches to chemistry.
Optical Chemical Structure Recognition
Notes on methods for extracting molecular structures from images.
Datasets
Dataset cards for computational chemistry benchmarks and training data.
Benchmark Problems
Standard test problems for computational chemistry methods.
Classic Papers
Foundational papers in computational chemistry.
Molecular Modeling
Notes on 3D molecular representations, conformer generation, and molecular modeling approaches.
Molecular Dynamics
Notes on simulation methods, potentials, and sampling techniques.