Bug in helpers ?

[lpatiny]

I have a code like this:

molecule=OCL.Molecule.fromSmiles('CCC(C)C');
for (let i = 0; i < molecule.getAtoms(); i++) {
    console.log(molecule.isAtomStereoCenter(i));
}
for (let i = 0; i < molecule.getAtoms(); i++) {
    console.log(molecule.isAtomStereoCenter(i));
}

// changing one of the atom to 'X'. We create a chiral center
molecule.setAtomicNo(4, 153);

molecule.ensureHelperArrays(OCL.Molecule.cHelperParities);
for (let i = 0; i < molecule.getAtoms(); i++) {
    console.log(molecule.isAtomStereoCenter(i));
}  // still no stereocenter

molecule.ensureHelperArrays(OCL.Molecule.cHelperCIP);
for (let i = 0; i < molecule.getAtoms(); i++) {
    console.log(molecule.isAtomStereoCenter(i));
} // we need to have cHelperCIP to have correctly the chiral center

As far as I remember cHelperParities was enough before

[thsa]

in the OpenChemLib for Java version this works correctly. For efficiency reasons, currently, CIP assignments are already calculated with Molecule.cHelperParities. It must be a problem of the JavaScript version

…

On Mon, Aug 5, 2019 at 10:08 AM Luc Patiny ***@***.***> wrote: I have a code like this: molecule=OCL.Molecule.fromSmiles('CCC(C)C');for (let i = 0; i < molecule.getAtoms(); i++) { console.log(molecule.isAtomStereoCenter(i)); }for (let i = 0; i < molecule.getAtoms(); i++) { console.log(molecule.isAtomStereoCenter(i)); } // changing one of the atom to 'X'. We create a chiral centermolecule.setAtomicNo(4, 153); molecule.ensureHelperArrays(OCL.Molecule.cHelperParities);for (let i = 0; i < molecule.getAtoms(); i++) { console.log(molecule.isAtomStereoCenter(i)); } // still no stereocenter molecule.ensureHelperArrays(OCL.Molecule.cHelperCIP);for (let i = 0; i < molecule.getAtoms(); i++) { console.log(molecule.isAtomStereoCenter(i)); } // we need to have cHelperCIP to have correctly the chiral center As far as I remember cHelperParities was enough before — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#53?email_source=notifications&email_token=ACNFEBWY4ATE4PFSVEQZH7DQC7NX7A5CNFSM4IJIRWZ2YY3PNVWWK3TUL52HS4DFUVEXG43VMWVGG33NNVSW45C7NFSM4HDKDGSQ>, or mute the thread <https://github.com/notifications/unsubscribe-auth/ACNFEBR7NHDS6XRAYXXDYNDQC7NX7ANCNFSM4IJIRWZQ> .

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