Openbabel

• obabel(1) is a cross-platform program designed to interconvert between many file formats used in molecular modeling and computatio
• obchiral(1) The obchiral program is a tool to print the chirality information for all molecules in a file.
• obconformer(1) The obconformer tool can be used as part of a conformational study by generating random conformers using a Monte Carlo s
• obdistgen(1) Generates SDFs with distance geometry.
• obenergy(1) The obenergy tool can be used to calculate the energy for molecules inside (multi-)molecule files (e.g., MOL2, etc.) If
• obfit(1) Superimpose two molecules using a quaternion fit.
• obgen(1) The obgen tool will generate 3D coordinates for molecules in a file (e.g.
• obgrep(1) The obgrep tool can be used to search for molecules inside multi-molecule database files (e.g., SMILES, SDF, etc.) or ac
• obminimize(1) The obminimize tool can be used to minimize the energy for molecules inside (multi-)molecule files (e.g., MOL2, etc.) If
• obprobe(1) The obprobe tool creates a grid around a molecule, placing a probe atom with a specified atom type and partial charge at
• obprop(1) The obprop program is a tool to print a set of standard molecular properties for all molecules in a file.
• obrms(1) Computes the heavy-atom RMSD of identical compound structures.
• obrotamer(1) The obrotamer tool can be used as part of a conformational search by generating random isomers based on rotating dihedra
• obrotate(1) The obrotate program rotates the torsional (dihedral) angle of a specified bond in molecules to that defined by the user
• obspectrophore(1) can be used to generate Spectrophores, which are one-dimensional descriptors generated from the property fields surround
• obsym(1) Detects 3D point group symmetry and writes out symmetrized coordinates.
• obtautomer(1) Enumerates tautomer SMILES and canonical tautomer SMILES.
• obthermo(1) The obthermo tool can be used to extract the thermochemistry, e.g.