Hi,
Using the "Download random molecules" from cartblanche22, I think I found an issue with the formatting of stereochemistry of smiles strings. When downloading some compounds, you can found an error with a double backslash instead of a simple backslash. Here is an example of a smiles extracted from the generated smiles file :
CO/C=C(\\C)C(=O)N1C[C@H]2Oc3cccc(NC(=O)Cc4ccccc4)c3[C@@H]2C1 ZINCtB000007oj1c
What is strange is that this problem does not seem to be present in the "substance" part of cartblanche22, nor in the cart, the checkout and the csv obtained during checkout. For the same example :
https://cartblanche22.docking.org/substance/ZINCtB000007oj1c
So I believe it's only using the "Download random molecules" tab.
Best regards,
Corentin
Hi,
Using the "Download random molecules" from cartblanche22, I think I found an issue with the formatting of stereochemistry of smiles strings. When downloading some compounds, you can found an error with a double backslash instead of a simple backslash. Here is an example of a smiles extracted from the generated smiles file :
CO/C=C(\\C)C(=O)N1C[C@H]2Oc3cccc(NC(=O)Cc4ccccc4)c3[C@@H]2C1 ZINCtB000007oj1cWhat is strange is that this problem does not seem to be present in the "substance" part of cartblanche22, nor in the cart, the checkout and the csv obtained during checkout. For the same example :
https://cartblanche22.docking.org/substance/ZINCtB000007oj1c
So I believe it's only using the "Download random molecules" tab.
Best regards,
Corentin