Comments (2)
Hard to say like that, could you provide us with more information?
What is the example reaction that you are using as input?
What are your versions of pytorch, hugginface transformers and rdkit?
import torch
torch.__version__
> '1.6.0'
import transformers
transformers.__version__
> '3.3.1'
After installing rxnmapper
with:
conda create -n rxnmapper_test python=3.7
conda activate rxnmapper_test
conda install -c rdkit rdkit=2020.03.3
pip install rxnmapper
I can run the following example code without error:
from rxnmapper import RXNMapper
rxn_mapper = RXNMapper()
rxns = ['CCOCC.C[Mg+].O=Cc1ccc(F)cc1Cl.[Br-]>>CC(O)c1ccc(F)cc1Cl',
'BrCCOCCBr.CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.Cl.NCC(F)(F)CO>>OCC(F)(F)CN1CCOCC1'
]
outputs = rxn_mapper.get_attention_guided_atom_maps(rxns)
print(outputs[0]['mapped_rxn'])
from rxnmapper.
Thanks!
from rxnmapper.
Related Issues (20)
- If a low confidence score means that the obtained mapped_rxn is invalid and can not use it? HOT 2
- atom mapping for some reaction is error, how to fix this probrom HOT 4
- AttributeError: 'SmilesTokenizer' object has no attribute 'max_l HOT 4
- Request: All source code to reproduce will be contained in this repository? HOT 1
- False atom mapping result. HOT 2
- Script to finetune model? HOT 1
- segmentation fault HOT 3
- ValueError when processing reaction smiles HOT 2
- Cannot run on M1 Mac
- Training dataset of rxnmapper? HOT 1
- rxn module not present in 0.2.0 release -- ModuleNotFoundError HOT 3
- Imbalanced Stoichiometry/ Missing Atom Mapping HOT 2
- Can not reproduce the result of Fig 4. HOT 2
- Can you share the code to reproduce the figure 4(A)? HOT 2
- pip error with python 3.11 HOT 13
- Error while generating Atom-atom mapping HOT 1
- Could you share the script to train the model? HOT 1
- if the atom mapping is invalid, should we remove this reaction when trainning model? HOT 2
- use get_attention_guided_atom_maps on generic compound HOT 1
- Dubious mapping case HOT 2
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from rxnmapper.