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XvesS / EITLEM-Kinetics

MIT License
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Missing input file #1

Open HuangJinrui-code opened 1 week ago

HuangJinrui-code commented 1 week ago

Hello, the files "RheaRNXMap.tsv" and "ec.txt" are missing in the "../Data/KCAT/" directory. If it is convenient for you, can you provide these two files so that the code can run correctly?

XvesS commented 1 week ago

Hi, I think you can download these two files from https://drive.google.com/drive/folders/1rNwmt7gsWxLWEUvxTNQSgXE1ifURjeid?usp=drive_link

HuangJinrui-code commented 1 week ago

Hi, I think you can download these two files from https://drive.google.com/drive/folders/1rNwmt7gsWxLWEUvxTNQSgXE1ifURjeid?usp=drive_link

Thank you for your help, but I have a problem when executing the following code. It seems that there is a problem with the "ChEBI_lite_3star.sdf" file I downloaded from the website you provided. Can you provide the "ChEBI_lite_3star.sdf" you use? Thank you very much for your help.

from rdkit import Chem supplier = Chem.SDMolSupplier("../Data/KCAT/ChEBI_lite_3star.sdf") print(supplier) chebiId_map = {} for mol in supplier: print("mol:", mol) if mol is not None: chebiID = mol.GetProp("ChEBI ID") smiles = Chem.MolToSmiles(mol) chebiId_map[chebiID] = smiles else: print("invalid records") print(chebiId_map)