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Comparison of the atom types predicted by the neural network model and antechamber program.
| Cyclopentanone | Aniline | ||||
|---|---|---|---|---|---|
| Atom | NN model atom type | Antechamber atom type | Atom | NN model atom type | Antechamber atom type |
| O | o | o | N | nh | nh |
| C | c3 | c3 | C | ca | ca |
| C | c3 | c3 | C | ca | ca |
| C | c3 | c3 | C | ca | ca |
| C | c3 | c3 | C | ca | ca |
| C | c | c | C | ca | ca |
| H | hc | hc | C | ca | ca |
| H | hc | hc | H | ha | ha |
| H | hc | hc | H | ha | ha |
| H | hc | hc | H | ha | ha |
| H | hc | hc | H | ha | ha |
| H | hc | hc | H | ha | ha |
| H | hc | hc | H | hn | hn |
| H | hc | hc | H | hn | hn |
