Amol Thakkar

icon indicating a website link amolthakkar.com

icon location Former Research Scientist @ IBMResearch, AstraZeneca, Pfizer

Results 4 issues of Amol Thakkar

Fe+3 displayed without charge

1 comment

Charges on metals are displayed upto +2, thereafter the element symbol is displayed without the charge.

Atomic Hydrogen does not display

![screenshot from 2018-08-18 18-21-06](https://user-images.githubusercontent.com/30608074/44301225-9687fa00-a313-11e8-89a8-aa41b52c8693.png)

Overlap and Missing stereochemistry

Smiles: C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 Missing stereochemistry at the Quaternary carbon, and overlapping aromatic rings. SmilesDrawer: ![weird_smiles](https://user-images.githubusercontent.com/30608074/43633635-181f63d4-970a-11e8-89c9-de6d7146aba7.png) Marvin: ![marvin_weird_smiles](https://user-images.githubusercontent.com/30608074/43633687-448d8284-970a-11e8-9e00-391b029cbf31.png)

Canonicalisation of Reactions from ReactionEquation

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Related to [https://github.com/rxn4chemistry/rxn-chemutils/issues/8](url) proposal to add canonicalisation and removal of atom mapping as arguments to the to_string method of ReactionEquation reaction.to_string(canonicalise=True, remove_atom_mapping=True)