RT @jcheminf: new: "Ambit-SMIRKS: a software module for reaction representation, reaction search and structure transformation" https://t.co…
1,225 followers
940 followers
@rguha @10705013 recently published tools around SMIRKS, not an online thou https://t.co/XnGTDsMFYR
447 followers
@10705013 "For example: [C+,C++:1]>>[C:1] defines a change of atom charge while" https://t.co/ipXHcEjQZB. No, that's not SMIRKS then, to do the charge change in SMIRKS it would be: "[C+,C++:1]>>[C+0:1]" :-)
76 followers
RT @jcheminf: new: "Ambit-SMIRKS: a software module for reaction representation, reaction search and structure transformation" https://t.co…