OEChem - Python Theory Manual Version 1.3.1

Previous: 18.2.1 High-level Transform Objects Up: 18.2 Coordinate Manipulation Next: 18.2.2.1 OEGetDistance

---

18.2.2 Molecular Geometry Routines

In all the subsections below, mol is used to indicate an instance of a molecule (OEMol or OEGraphMol for example), conf is used to indicate an instance of OEConfBase and atom is used to indicate an instance of an OEAtomBase. rmat is a rotation matrix (OEDoubleArray(9)) and trans is a translation matrix (OEDoubleArray(3)).

• 18.2.2.1 OEGetDistance
• 18.2.2.2 OEGetDistance2
• 18.2.2.3 OEGetAngle
• 18.2.2.4 OEGetTorsion
• 18.2.2.5 OEGetAbsTorsion
• 18.2.2.6 OESetTorsion
• 18.2.2.7 OETranslate
• 18.2.2.8 OERotate
• 18.2.2.9 OEEulerRotate
• 18.2.2.10 OECenter
• 18.2.2.11 OERMSD
• 18.2.2.12 OEGetTorsions
• 18.2.2.13 OECopyCoords

---

				OEChem - Python Theory Manual Version 1.3.1

Previous: 18.2.1 High-level Transform Objects Up: 18.2 Coordinate Manipulation Next: 18.2.2.1 OEGetDistance

---

Documentation released on July 30, 2004.