Fixing SYBYL atom types for Sulphoxide sulphur (S.o) and Sulphone sulphur (S.o2)

schrodinger / pymol-open-source

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

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Closed bougui505 closed 3 years ago

bougui505 commented 3 years ago

The SYBYL atom typing for Sulphoxide sulphur (S.o) and Sulphone sulphur (S.o2) doesn't match the SYBYL nomenclature (https://www.sdsc.edu/CCMS/Packages/cambridge/pluto/atom_types.html)

JarrettSJohnson commented 3 years ago

Looks good to me. Most other sources seem to agree with this, but one we've found has the 'o' upper-case: http://chemyang.ccnu.edu.cn/ccb/server/AIMMS/mol2.pdf

See page 53