Input atomic features and the corresponding rdkit functions.
| Features | Rdkit Functions |
|---|---|
| the atomic number | GetAtomicNum() |
| the chiral tag | GetChiralTag() |
| the degree | GetTotalDegree() |
| the formal charge | GetFormalCharge() |
| the number of connected Hs | GetTotalNumHs() |
| the number of radical electrons | GetNumRadicalElectrons() |
| hybridization | GetHybridization() |
| aromaticity | GetIsAromatic() |
| whether is in ring | IsInRing() |
| Features | Rdkit Functions |
|---|---|
| the atomic number | GetAtomicNum() |
| the chiral tag | GetChiralTag() |
| the degree | GetTotalDegree() |
| the formal charge | GetFormalCharge() |
| the number of connected Hs | GetTotalNumHs() |
| the number of radical electrons | GetNumRadicalElectrons() |
| hybridization | GetHybridization() |
| aromaticity | GetIsAromatic() |
| whether is in ring | IsInRing() |
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