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Conformer

3D conformer generation from a molecular graph. Conformer takes an Atomistic (typically from a SMILES or CGsmiles parse, which carries no coordinates) and returns a structure with embedded 3D positions, using the native ETKDGv3 → torsion refinement → MMFF94 cleanup pipeline. Available via import molpy as mp (mp.conformer.Conformer).

Quick reference

Symbol Summary Preferred for
Conformer Generate 3D coordinates for a graph Turning a parsed graph into a 3D structure
ConformerReport Per-run summary of the generation pipeline Inspecting which stages ran / succeeded
ConformerStageReport Single-stage record within a report Debugging a specific embedding stage
  • Builder — Assembler consumes 3D units; embed a CGsmiles fragment with Conformer (this module) and its ports are kept. It is the only embedder MolPy ships.

Full API

Conformer

3D conformer generator.

Construct with the desired generation parameters, then call :meth:generate to produce coordinates. Subclassable.

ConformerReport

Aggregate report from a conformer generation run.

ConformerStageReport

Per-stage report from the conformer generation pipeline.