generate_conformers
3D conformers of a small molecule by OpenChemLib's torsion-library generator, each scored and optionally minimized under MMFF94, MMFF94s or MMFF94s+ (whose MMFF94 equals Halgren's OPTIMOL on all 761 validation-suite structures), lowest energy first, as molfiles with every hydrogen; for a 3D molfile also the energy of its own geometry. Energies in kcal/mol.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| seed | No | random seed. | |
| count | No | at most this many conformers. | |
| _files | No | The project: record references shaped like _subject. Their records become library documents a tool names in sequences/parts/document; a trace or alignment is found by file name. | |
| _subject | No | The record to act on: exactly one of sequence, accession (+source), sample (an id from list_samples) or file ({name, text} or {name, base64}); record_index picks one record of several. | |
| minimise | No | minimize each conformer. | |
| molecule | Yes | the structure: SMILES or a molfile. | |
| strategy | No | how torsion sets are chosen. | likelyRandom |
| force_field | No | the MMFF94 variant. | MMFF94 |
| max_iterations | No | minimiser iterations, at most. | |
| energy_tolerance | No | minimiser energy tolerance. | |
| max_torsion_sets | No | distinct torsion sets to try before stopping. | |
| gradient_tolerance | No | minimiser gradient tolerance. | |
| sixty_degree_steps | No | every rotatable bond in 60° steps instead of the torsion library's angles. |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| summary | Yes | the ensemble in words, generated from this run | |
| conformers | Yes | each conformer: molfile, energy as generated and minimized (kcal/mol) | |
| file_energy | Yes | a 3D molfile's own MMFF94 energy, or why it could not be computed |