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added H+ and e to translator
1 parent abf83fd commit 31c4b9c

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Lines changed: 14 additions & 1 deletion

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rmgpy/molecule/translator.py

Lines changed: 14 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -103,7 +103,17 @@
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"""
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multiplicity 1
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1 X u0
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""",
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'e':
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"""
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multiplicity 1
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1 e u0 p0 c-1
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""",
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'[H+]':
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"""
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multiplicity 1
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1 H u0 p0 c+1
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""",
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}
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#: This dictionary is used to shortcut lookups of a molecule's SMILES string from its chemical formula.
@@ -128,6 +138,8 @@
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'ClH': 'Cl',
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'I2': '[I][I]',
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'HI': 'I',
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'H': 'H+',
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'e': 'e'
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}
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RADICAL_LOOKUPS = {
@@ -155,7 +167,8 @@
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'I': '[I]',
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'CF': '[C]F',
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'CCl': '[C]Cl',
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'CBr': '[C]Br'
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'CBr': '[C]Br',
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'e': 'e'
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}
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