Hello,
I used "python SynthOn_BBsBulkClassificationAndSynthonization.py -i IRS10.smiles -o IRS_Synthos --keepPG" to get the Synthos, then I ran "python ./SyntOn_BulkFragmentationEnumerationAndAnaloguesDesign.py -i IRS10.smiles --SynthLibrary IRS_Synthos_Synthmode.smi --nCores 10 -oD ./IRS --simTh 0.5 --analoguesLibGen --MaxNumberOfStages 5 --maxNumberOfReactionCentersPerFragment 3 --fragmentationMode use_all --reactionsToWorkWith R1-R13 --strictAvailabilityMode --desiredNumberOfNewMols 100000" to get the derivatives, but the output is empty. Do you have any suggestions?
Hello, I used "python SynthOn_BBsBulkClassificationAndSynthonization.py -i IRS10.smiles -o IRS_Synthos --keepPG" to get the Synthos, then I ran "python ./SyntOn_BulkFragmentationEnumerationAndAnaloguesDesign.py -i IRS10.smiles --SynthLibrary IRS_Synthos_Synthmode.smi --nCores 10 -oD ./IRS --simTh 0.5 --analoguesLibGen --MaxNumberOfStages 5 --maxNumberOfReactionCentersPerFragment 3 --fragmentationMode use_all --reactionsToWorkWith R1-R13 --strictAvailabilityMode --desiredNumberOfNewMols 100000" to get the derivatives, but the output is empty. Do you have any suggestions?
Thank you