While running preprocess.py on custom data, I get valence errors when assm=True. The same error is not present when assm=False. I've double checked that the RDKit mol objects generated from the strings are valid and without error. Any help solving this issue would be much appreciated.
tensorize(smile, assm=True) # def from preprocess.py
[10:43:46] Explicit valence for atom # 2 C, 5, is greater than permitted
[10:43:46] Explicit valence for atom # 4 C, 5, is greater than permitted
[10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted
[10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted
[10:43:46] Explicit valence for atom # 2 C, 5, is greater than permitted
[10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted
[10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted
[10:43:46] Explicit valence for atom # 2 C, 5, is greater than permitted
[10:43:46] Explicit valence for atom # 4 C, 5, is greater than permitted
[10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted
[10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted
[10:43:46] Explicit valence for atom # 2 C, 5, is greater than permitted
While running preprocess.py on custom data, I get valence errors when assm=True. The same error is not present when assm=False. I've double checked that the RDKit mol objects generated from the strings are valid and without error. Any help solving this issue would be much appreciated.
Example:
smile=
CC(C)[C@H](NC(=O)N(C)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)CCc1ccccn1)C(C)C
tensorize(smile, assm=True) # def from preprocess.py
[10:43:46] Explicit valence for atom # 2 C, 5, is greater than permitted [10:43:46] Explicit valence for atom # 4 C, 5, is greater than permitted [10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted [10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted [10:43:46] Explicit valence for atom # 2 C, 5, is greater than permitted [10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted [10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted [10:43:46] Explicit valence for atom # 2 C, 5, is greater than permitted [10:43:46] Explicit valence for atom # 4 C, 5, is greater than permitted [10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted [10:43:46] Explicit valence for atom # 3 C, 5, is greater than permitted [10:43:46] Explicit valence for atom # 2 C, 5, is greater than permitted