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).

http://rxnmapper.ai

rxn4chemistry/rxnmapper Issues

Dubious mapping case
Closed 8 months ago2
Could you share the script to train the model?
Updated 10 months ago1
use get_attention_guided_atom_maps on generic compound
Closed a year ago1
if the atom mapping is invalid, should we remove this reaction when trainning model?
Closed a year ago2
Error while generating Atom-atom mapping
Closed a year ago1
pip error with python 3.11
Closed a year ago13
Can you share the code to reproduce the figure 4(A)?
Closed a year ago2
Can not reproduce the result of Fig 4.
Closed 2 years ago2
Imbalanced Stoichiometry/ Missing Atom Mapping
Closed 2 years ago2
atom mapping for some reaction is error, how to fix this probrom
Closed 2 years ago4
rxn module not present in 0.2.0 release -- ModuleNotFoundError
Closed 2 years ago3
Training dataset of rxnmapper?
Closed 2 years ago1
Cannot run on M1 Mac
Closed 3 years ago
ValueError when processing reaction smiles
Closed 3 years ago2
segmentation fault
Closed 3 years ago3
Script to finetune model?
Closed 3 years ago1
False atom mapping result.
Closed 3 years ago2
Request: All source code to reproduce will be contained in this repository?
Closed 3 years ago1
AttributeError: 'SmilesTokenizer' object has no attribute 'max_l
Closed 3 years ago4
If a low confidence score means that the obtained mapped_rxn is invalid and can not use it?
Closed 3 years ago2
Error when installing from PIP
Closed 4 years ago5
Boolean index did not match
Closed 4 years ago2
Boolean index did not match
Closed 4 years ago
why not use AlbertForMaskedLM to load the model path?
Closed 4 years ago1
what's the value of the per_gpu_train_batch_size in the process of trainning the model?
Closed 4 years ago1
does the vocab.txt come from the training file "uspto_all_reactions_training.txt"?
Closed 4 years ago1