MolecularAI Reinvent issues

MolecularAI / Reinvent

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issues

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Can't use non-count ECFP with useFeatures = True

#53 JanoschMenke opened 1 year ago
1
error while running Lib-Invent

#52 arvindsemwal20 closed 1 year ago
6
What's the version of ChEMBL dataset for training the prior generative model?

#51 xuelianl closed 1 year ago
1
Use of individual config filenames prevented

#50 pmaen closed 1 year ago
1
I tried to follow the steps to install Reinvent, but can't create the environment, it shows "ResolvePackageNotFound:"

#49 manajit-das closed 1 year ago
1
How to run Reinveint in parallel?

#48 hqi77 closed 1 year ago
1
DockStream component config defaulting to some unknown config?

#47 johnberroa closed 1 year ago
1
How do you write your name?

#46 jonalv closed 1 year ago
1
Reinvent 3.2 version inconsistencies

#45 j3mdamas closed 2 years ago
3
Reinforcement learning, generating invalid molecules resulting assertion error and it is failing the entire process.

#44 arijit-s closed 1 year ago
1
Tracing docking results from Dockstream

#43 LarsAC closed 2 years ago
4
Project workflows

#42 WoutVanEynde closed 2 years ago
2
Suggestion: Torch.cuda.is_available() checks for Reinvent Models PyPI Package

#41 Ashish13898 closed 1 year ago
4
Can not run reinvent 3.0 successfully on RTX3090

#40 yrq3027 closed 2 years ago
2
What's the different between REINVENT 2.0 and 3.x?

#39 charlesxu90 closed 2 years ago
3
Does Reinvent implement reaction rules?

#38 JuanLuGMid closed 1 year ago
1
Tautomers

#37 Sagar-Gore closed 1 year ago
3
TypeError: 'NoneType' object is not callable

#36 youngyanyoung closed 1 year ago
9
Can't run the reinforcement learning part in the notebook

#35 xuzhang5788 closed 3 years ago
6
Missing DockStream integration in reinvent_scoring

#34 iwatobipen closed 3 years ago
5
Complete Use Case in Reinvent Community

#33 dd1github closed 1 year ago
6
Unpickling error

#32 Shiska07 closed 2 years ago
7
from reinvent_scoring.scoring.scoring_function_parameters import ScoringFuncionParameters

#31 ilknuricke-Takeda closed 1 year ago
2
configs/config.json absent from installation instructions

#30 j3mdamas closed 1 year ago
3
python main_test.py failed

#29 xuzhang5788 closed 1 year ago
3
ResolvePackageNotFound

#28 MiloszGrabski closed 3 years ago
2
model prediction with maccs/avalon descriptors

#27 recherHE closed 1 year ago
1
Cannt run on RTX 30 series GPU

#26 dxyzx0 closed 1 year ago
2
Smiles sample question

#25 recherHE closed 3 years ago
0
How to get the batches of the generated compounds?

#24 recherHE closed 1 year ago
2
Some problems of using fp16 to reduce memory consumption

#23 ErikZhang-9762 closed 3 years ago
1
KeyError: '%10' when train a new model

#22 ErikZhang-9762 closed 3 years ago
3
Test error and type error

#21 ErikZhang-9762 closed 3 years ago
4
Train a new model with a new .smi set

#20 Gromax13 closed 1 year ago
3
Complete "Matching substructure" could not be retained in generated molecules

#19 Sagar-Gore closed 3 years ago
4
Problem with RL molecular weight as scoring function component

#18 Gromax13 closed 4 years ago
2
reinvent_shared.yml: ResolvePackageNotFound: intel-openmp=2019.5

#17 WorMzy closed 4 years ago
2
Could you please add more types of predictive property components?

#16 JinChengneng closed 3 years ago
2
Will more scoring functions be added in the future?

#15 JinChengneng closed 4 years ago
7
Are there any groups or organizations that communicate

#14 zhouhao-learning closed 3 years ago
1
What is the meaning of data processing

#13 zhouhao-learning closed 4 years ago
1
Numpy 1.17 version is too high resulting in an error

#12 zhouhao-learning closed 4 years ago
3
Pytorch 1.3.1 version does not exist on the official website, how to install Pytorch 1.3.1 separately？

#11 zhouhao-learning closed 4 years ago
4
Conda env create fails on Ubuntu16.04

#10 zhouhao-learning closed 4 years ago
1
Train new prior

#9 albertma-evotec closed 4 years ago
3
unittest failure

#8 PatWalters closed 4 years ago
1
Begin reorganizing code for packaging

#7 cthoyt closed 1 year ago
1
[WIP] Add a minimal environment.yml

#6 tblaschke closed 4 years ago
0
Conda env create fails on Windows/Mac

#5 tblaschke closed 3 years ago
1
Add LICENSE

#4 cthoyt closed 4 years ago
4