Hello,
Thank you for this repository. I was learning about organic synthesis and came across this repository. Since I mostly use RDKit, I tried to convert the code so that it is not dependent on OpenBabel.
I have attached a google colab of the code. I am going through the bottcher values once again but if you can point out mistakes it would be helpful!
Testing Corrected BottchScore with E/Z Isomers and Chiral Centers:
================================================================================
SMILES: CC(/C=C/C1=CC=CC=C1)=O | Score: 80.60
SMILES: Cl/C=C\C=C\Br | Score: 68.59
SMILES: CC/C(C1=CC=CC=C1)=C(C2=CC=CC=C2)/CC | Score: 60.26
SMILES: C/C(=C(/C=C/C)\CCC)/CC | Score: 71.51
SMILES: CC/C=C(C)/[2H] | Score: 31.51
SMILES: CC/C=C1CCC[C@H](Br)C/1 | Score: 106.97
================================================================================
Thank you for your time,
Piyush
https://colab.research.google.com/drive/1w_IUO7JNYWzBierJxPqbyJ-Pq4u8e165?usp=sharing
Hello,
Thank you for this repository. I was learning about organic synthesis and came across this repository. Since I mostly use RDKit, I tried to convert the code so that it is not dependent on OpenBabel.
I have attached a google colab of the code. I am going through the bottcher values once again but if you can point out mistakes it would be helpful!
Thank you for your time,
Piyush
https://colab.research.google.com/drive/1w_IUO7JNYWzBierJxPqbyJ-Pq4u8e165?usp=sharing