moleculekit.writers module

moleculekit.writers.BCIFwrite(mol, filename, explicitbonds=None, chemcomp=None)

moleculekit.writers.BINCOORwrite(mol, filename)

moleculekit.writers.BINPOSwrite(mol, filename)

moleculekit.writers.CIFwrite(mol, filename, explicitbonds=None, chemcomp=None, return_data=False, writebonds=True, fp_precision=3)

moleculekit.writers.DCDwrite(mol, filename)

moleculekit.writers.GROwrite(mol, filename)

moleculekit.writers.INPCRDwrite(mol, filename)

moleculekit.writers.JSONwrite(mol, filename)

moleculekit.writers.MDTRAJwrite(mol, filename)

moleculekit.writers.MMTFwrite(mol, filename)

moleculekit.writers.MOL2write(mol, filename, explicitbonds=None)

moleculekit.writers.NETCDFwrite(mol, filename)

moleculekit.writers.PDBQTwrite(mol, filename, frames=None, writebonds=True)

moleculekit.writers.PDBwrite(mol, filename, frames=None, writebonds=True, mode='pdb')

moleculekit.writers.PSFwrite(m, filename, explicitbonds=None)

moleculekit.writers.SDFwrite(mol, filename)

moleculekit.writers.TRRwrite(mol, filename)

moleculekit.writers.XSCwrite(mol, filename, frames=None)

moleculekit.writers.XTCwrite(mol, filename)

moleculekit.writers.XYZwrite(mol, filename)

moleculekit.writers.checkTruncations(mol)