rxn4chemistry/rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
PythonMIT
Issues
- 1
Installation error with python 3.12
#54 opened by m-hyin - 1
Question on maintenance
#51 opened by DavidWalz - 2
Rdkit coordination "->" after SMILES sanitization creates invalid reaction
#50 opened by frederik-sandfort1 - 2
Dubious mapping case
#48 opened by parit - 1
- 1
- 2
if the atom mapping is invalid, should we remove this reaction when trainning model?
#45 opened by yangxfei - 1
Error while generating Atom-atom mapping
#40 opened by parit - 13
pip error with python 3.11
#37 opened by tduigou - 2
- 2
Can not reproduce the result of Fig 4.
#34 opened by jaewanlee93 - 2
Imbalanced Stoichiometry/ Missing Atom Mapping
#28 opened by JHucker - 4
- 3
- 1
Training dataset of rxnmapper?
#23 opened by Sunggi99 - 0
Cannot run on M1 Mac
#21 opened by ruslankotl - 2
ValueError when processing reaction smiles
#20 opened by pgg1610 - 3
segmentation fault
#19 opened by sergeismolnikov - 1
Script to finetune model?
#18 opened by chaoyan1037 - 2
False atom mapping result.
#16 opened by queliyong - 1
Request: All source code to reproduce will be contained in this repository?
#15 opened by tsnguyen05 - 4
- 2
If a low confidence score means that the obtained mapped_rxn is invalid and can not use it?
#11 opened by queliyong - 5
Error when installing from PIP
#10 opened by villalbamartin - 2
Boolean index did not match
#8 opened by vmarar - 0
Boolean index did not match
#7 opened by vmarar - 1
- 1
what's the value of the per_gpu_train_batch_size in the process of trainning the model?
#3 opened by autodataming - 1
does the vocab.txt come from the training file "uspto_all_reactions_training.txt"?
#2 opened by autodataming