Ecosyste.ms: Issues

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GitHub / rxn4chemistry/rxnmapper issues and pull requests

#58 - Improve error message for too long reactions

Pull Request - State: closed - Opened by avaucher 13 days ago
Labels: cla-signed

#57 - Support for atom placeholders (as asterisks) in reaction SMILES

Pull Request - State: closed - Opened by avaucher 13 days ago
Labels: cla-signed

#56 - Error generating rxn_maps due to mismatch in array size

Issue - State: closed - Opened by starkAhmed43 22 days ago - 6 comments

#55 - Relax version requirement for torch

Pull Request - State: closed - Opened by avaucher about 1 month ago
Labels: cla-signed

#54 - Installation error with python 3.12

Issue - State: closed - Opened by m-hyin about 1 month ago - 2 comments

#53 - Add test for reactions with dative bonds

Pull Request - State: closed - Opened by avaucher 3 months ago
Labels: cla-signed

#52 - Fix black and mypy

Pull Request - State: closed - Opened by avaucher 3 months ago
Labels: cla-signed

#51 - Question on maintenance

Issue - State: closed - Opened by DavidWalz 3 months ago - 1 comment

#49 - custom gpu option

Pull Request - State: open - Opened by Dion11235 8 months ago - 2 comments

#48 - Dubious mapping case

Issue - State: closed - Opened by parit 11 months ago - 2 comments

#47 - Test on multiple Python versions

Pull Request - State: closed - Opened by avaucher about 1 year ago
Labels: cla-signed

#46 - use get_attention_guided_atom_maps on generic compound

Issue - State: closed - Opened by steven-bioinfo about 1 year ago - 1 comment

#44 - Could you share the script to train the model?

Issue - State: open - Opened by xianruizhong over 1 year ago - 1 comment

#43 - Make BatchedMapper more flexible

Pull Request - State: closed - Opened by avaucher over 1 year ago
Labels: cla-signed

#42 - removed <4.9.0 from transformer versions

Pull Request - State: closed - Opened by anuvc over 1 year ago
Labels: cla-signed

#41 - removed <4.9.0 from transformer versions

Pull Request - State: closed - Opened by anuvc over 1 year ago - 2 comments

#40 - Error while generating Atom-atom mapping

Issue - State: closed - Opened by parit over 1 year ago - 1 comment

#39 - Allow for torch version 2.0

Pull Request - State: closed - Opened by avaucher over 1 year ago
Labels: cla-signed

#38 - Support for Python 3.11

Pull Request - State: closed - Opened by avaucher over 1 year ago
Labels: cla-signed

#37 - pip error with python 3.11

Issue - State: closed - Opened by tduigou over 1 year ago - 13 comments

#36 - Running RxnMapper in batches and without raising errors

Pull Request - State: closed - Opened by avaucher over 1 year ago
Labels: cla-signed

#35 - Can you share the code to reproduce the figure 4(A)?

Issue - State: closed - Opened by jaewanlee93 almost 2 years ago - 2 comments

#34 - Can not reproduce the result of Fig 4.

Issue - State: closed - Opened by jaewanlee93 almost 2 years ago - 2 comments

#33 - Explicit export of attribute "RXNMapper"

Pull Request - State: closed - Opened by avaucher almost 2 years ago
Labels: cla-signed

#32 - More generous dependency versions to allow for Python 3.10

Pull Request - State: closed - Opened by avaucher almost 2 years ago
Labels: cla-signed

#31 - Update setup.cfg

Pull Request - State: closed - Opened by GZ82 almost 2 years ago - 4 comments

#30 - Install rdkit via pip's extras_require

Pull Request - State: closed - Opened by avaucher almost 2 years ago
Labels: cla-signed

#29 - Add mypy checks and typing support

Pull Request - State: closed - Opened by avaucher almost 2 years ago

#28 - Imbalanced Stoichiometry/ Missing Atom Mapping

Issue - State: closed - Opened by JHucker almost 2 years ago - 2 comments

#27 - rxn module not present in 0.2.0 release -- ModuleNotFoundError

Issue - State: closed - Opened by JHucker about 2 years ago - 3 comments

#26 - Add bump2version

Pull Request - State: closed - Opened by avaucher about 2 years ago

#25 - Move to setup via setup.cfg instead of setup.py

Pull Request - State: closed - Opened by avaucher about 2 years ago

#24 - Bug fixes and improvements

Pull Request - State: closed - Opened by avaucher about 2 years ago

#23 - Training dataset of rxnmapper?

Issue - State: closed - Opened by Sunggi99 over 2 years ago - 1 comment

#22 - Add black and isort, fix flake8

Pull Request - State: closed - Opened by avaucher over 2 years ago

#21 - Cannot run on M1 Mac

Issue - State: closed - Opened by ruslankotl almost 3 years ago

#20 - ValueError when processing reaction smiles

Issue - State: closed - Opened by pgg1610 almost 3 years ago - 2 comments

#19 - segmentation fault

Issue - State: closed - Opened by sergeismolnikov about 3 years ago - 3 comments

#18 - Script to finetune model?

Issue - State: closed - Opened by chaoyan1037 about 3 years ago - 1 comment

#17 - Wrapper scripts

Pull Request - State: closed - Opened by UnixJunkie about 3 years ago - 5 comments

#16 - False atom mapping result.

Issue - State: closed - Opened by queliyong about 3 years ago - 2 comments

#15 - Request: All source code to reproduce will be contained in this repository?

Issue - State: closed - Opened by tsnguyen05 about 3 years ago - 1 comment

#14 - Minor refactor to consolidate some featurization

Pull Request - State: closed - Opened by d-b-w about 3 years ago

#13 - AttributeError: 'SmilesTokenizer' object has no attribute 'max_l

Issue - State: closed - Opened by longthanhta over 3 years ago - 4 comments

#12 - atom mapping for some reaction is error, how to fix this probrom

Issue - State: closed - Opened by xiaoqiangsheng2016 over 3 years ago - 4 comments

#10 - Error when installing from PIP

Issue - State: closed - Opened by villalbamartin over 3 years ago - 5 comments

#9 - Freeze to Transformers 4.0

Pull Request - State: closed - Opened by bhoov almost 4 years ago - 3 comments

#8 - Boolean index did not match

Issue - State: closed - Opened by vmarar almost 4 years ago - 2 comments

#7 - Boolean index did not match

Issue - State: closed - Opened by vmarar almost 4 years ago

#6 - specify rdkit version

Pull Request - State: closed - Opened by pschwllr about 4 years ago

#5 - why not use AlbertForMaskedLM to load the model path?

Issue - State: closed - Opened by autodataming over 4 years ago - 1 comment

#4 - process reactions by batch in `get_attention_guided_atom_maps`

Pull Request - State: closed - Opened by WesleyyC over 4 years ago

#1 - correct word efault->default

Pull Request - State: closed - Opened by autodataming over 4 years ago