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lines changed Original file line number Diff line number Diff line change @@ -223,6 +223,15 @@ def getFeatures(self):
223223
224224For making sample atoms, we use the first atomtype under specific,
225225therefore the first one in the list should always be an element.
226+
227+ The atomTypes naming convention is:
228+ <element> <valence> <characteristic bonds> <charge(optional)>
229+ For example:
230+ - N3d is nitrogen with valence=3 (i.e., 3 electronce are able to form bonds or remain as radicals) with one double bond
231+ - S4tc is sulfur with valence=4 with one triple bond and charged
232+ - S2sp is sulfur with valence=2 with only single bonds and charged positively
233+ - S2sn is similar to S2sp, only charged negatively
234+ - Oa is atomic oxygen, i.e., a closed shell atom
226235"""
227236
228237atomTypes = {}
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