Robert David Burbidge PhD

icon indicating a website link https://robertburbidgedata.wordpress.com/

icon location mathematician > computer scientist > statistician > quant analyst > marketing analyst > data scientist > machine learning engineer

Results 1 issues of Robert David Burbidge PhD

Pre-condition Violation: attempt to add self-bond

1 comment

With the following code: `from rdchiral import main as rdc` `reaction = rdc.rdchiralReaction('[C:1]-[N;H0;D3;+0:2](-[C:3])-[O;H0;D2;+0:6]-[C:5]=[O;D1;H0:4]>>[C:1]-[NH;D2;+0:2]-[C:3].[O;D1;H0:4]=[C:5]-[O;H0;D2;+0:6]-[O;H0;D2;+0:6]-[C:5]=[O;D1;H0:4]')` `rct = rdc.rdchiralReactants('O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)OCO2')` `reactants = rdc.rdchiralRun(reaction, rct)` I get the following error: Traceback (most recent call last):...