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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

s

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
P

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