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Source - alignment
- Molecular alignment and RMSD calculation.
- charges
- Partial-charge solvers for molecular systems.
- conformer
- dipole
- Molecular dipole moments from EHT results.
- distgeom
- dos
- Density of States (DOS) and Projected DOS (PDOS).
- eht
- Extended Hückel Theory (EHT) module.
- esp
- Electrostatic potential maps and .cube file I/O.
- etkdg
- forcefield
- graph
- materials
- optimization
- population
- Population analysis: Mulliken and Löwdin partial charges from EHT results.
- smarts
- SMARTS pattern parsing and substructure matching.
- smiles
- surface
- Surface analysis: solvent-accessible surface area and related properties.
- transport
- ConformerConfig
- Configuration for conformer generation.
- ConformerResult
- Result of a 3D conformer generation for a single molecule.
- assemble_framework
- Assemble a framework crystal structure from node/linker SBUs on a topology.
- compute_charges
- Compute Gasteiger-Marsili partial charges from a SMILES string.
- compute_dipole
- Compute molecular dipole moment (Debye) from atomic elements and positions.
- compute_dos
- Compute DOS/PDOS from EHT orbital energies.
- compute_esp
- Compute ESP grid from atomic elements, positions and Mulliken charges.
- compute_population
- Compute Mulliken & Löwdin population analysis from atomic elements and positions.
- compute_rmsd
- Compute RMSD between two coordinate sets after Kabsch alignment.
- compute_sasa
- Compute solvent-accessible surface area from SMILES + 3D coordinates.
- compute_uff_energy
- Compute UFF force field energy for a molecule.
- create_unit_cell
- Create a periodic unit cell from lattice parameters (a, b, c in Å; α, β, γ in degrees).
- embed
- Generate a 3D conformer from a SMILES string.
- embed_batch
- Batch-embed multiple SMILES in parallel.
- parse
- Parse a SMILES string and return molecular structure (no 3D generation).
- version
- Library version string.