Enhancing heteroatoms in RMG-Py #1039
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| @@ -235,7 +235,7 @@ def getFeatures(self): | |||
| 'O','Os','Od','Oa','Ot', | |||
| 'Ne', | |||
| 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', | |||
| 'S','Ss','Sd','Sa','St', | |||
| 'S','S0s','Sa','S2s','S2sp','S2sn','S2d','S2dc','S4s','S4sc','S4d','S4dc','S4b','S4dd','S4t','S4tc','S6s','S6d','S6dc','S6dd','S6ddc','S6ddd','S6t','S6td','S6tt', | |||
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Can you add something to documentation about what each of these sulfur atom types means?
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Definitely. I just added a simple docstring describing the naming convention for these atomTypes.
I'll also push an updated atomType documentation
Some tests are currently commented out untill charge is implemented for atomTypes
since this creates old sulfur atomTypes for tests
to avoid infinite looping incase a thermo pointer is corrupt
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This PR contains new sulfur AtomTypes (+ tests)
and allows database-test to make sample nitrogen atoms
This should be merged together with the corresponding RMG-database PR.