From 050e5f847ea2f6370364a782fdb361ec7d338aa9 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Fri, 22 Jan 2021 18:50:46 -0500 Subject: [PATCH] added H+ and e to translator --- rmgpy/molecule/translator.py | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/rmgpy/molecule/translator.py b/rmgpy/molecule/translator.py index bcbe213afe..3acfd4a55e 100644 --- a/rmgpy/molecule/translator.py +++ b/rmgpy/molecule/translator.py @@ -91,6 +91,11 @@ multiplicity 1 1 e u0 p0 c-1 """, + '[H+]': + """ + multiplicity 1 + 1 H u0 p0 c+1 + """, } #: This dictionary is used to shortcut lookups of a molecule's SMILES string from its chemical formula. @@ -115,6 +120,8 @@ 'ClH': 'Cl', 'I2': '[I][I]', 'HI': 'I', + 'H': 'H+', + 'e': 'e' } RADICAL_LOOKUPS = { @@ -138,6 +145,7 @@ 'NO': '[N]=O', 'Cl': '[Cl]', 'I': '[I]', + 'e': 'e' }