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InChIKey (inchikey)

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Protein Data Bank format (pdb, ent)

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MDL MOL format (mol, mdl, sdf, sd)

Reads and writes V2000 and V3000 versions

Read Options


determine chirality from atom parity flags

The default setting is to ignore atom parity and work out the chirality based on the bond stereochemistry.

T read title only

read title and properties only

When filtering an sdf file on title or properties only, avoid lengthy chemical interpretation by using the T or P option together with the copy format.

Write Options

3 output V3000 not V2000 (used for >999 atoms/bonds)
m write no properties
w use wedge and hash bonds from input (2D structures only)
A output in Alias form, e.g. Ph, if present