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rmgpy/molecule/atomtype.py
@@ -223,6 +223,15 @@ def getFeatures(self):
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For making sample atoms, we use the first atomtype under specific,
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therefore the first one in the list should always be an element.
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+
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+The atomTypes naming convention is:
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+<element> <valence> <characteristic bonds> <charge(optional)>
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+For example:
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+- N3d is nitrogen with valence=3 (i.e., 3 electronce are able to form bonds or remain as radicals) with one double bond
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+- S4tc is sulfur with valence=4 with one triple bond and charged
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+- S2sp is sulfur with valence=2 with only single bonds and charged positively
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+- S2sn is similar to S2sp, only charged negatively
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+- Oa is atomic oxygen, i.e., a closed shell atom
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"""
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atomTypes = {}
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