MolecularAI REINVENT4 issues

MolecularAI / REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Apache License 2.0

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issues

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Error when running reinvent command

#161 Aleksashka11 opened 11 hours ago
0
smiles could not be converted in libinvent

#160 ichxw opened 3 days ago
2
Solve diversity_filter issue (diversity_filter not applied even though present in the config file) by changing “if "type" in config:” into “if memory_type:”

#158 Sabine143 closed 1 week ago
2
Scoring to include primary amine

#157 AlexMortenson opened 1 week ago
1
Create .readthedocs.yaml

#154 raweru closed 3 weeks ago
0
yeah

#153 raweru closed 3 weeks ago
0
feat: make reinvent an executable module

#152 enricogandini closed 3 weeks ago
0
How to Use REST as a Scoring Function?

#151 gkxiao closed 2 weeks ago
2
improve MatchingSubstructure component docs

#150 enricogandini closed 3 weeks ago
0
Chemprop Issue with Custom Model in Reinvent_TLRL.ipynb

#148 kong0706 closed 3 weeks ago
3
Macrocycle design - is it possible?

#147 ismorphism closed 1 week ago
3
Addition of Deuterium to model vocab

#145 abazabaaa closed 3 weeks ago
2
Using libinvent.prior reports an error: IndexError: index 196 is out of bounds for axis 0 with size 196

#144 gongxq19 closed 1 month ago
4
Code and Dataset for Fig. 2 in the Paper

#143 kunaldahiya closed 1 month ago
1
Problem with ReactionFilter (ValueError: ChemicalReactionParserException: a reaction requires at least two > characters)

#140 dhristozov closed 1 month ago
3
Linux requirements lock file and reinvent-4.4.22

#139 dhristozov closed 1 month ago
4
Issues with REINVENT4.4.22 using ROCS

#138 Apl0x closed 1 month ago
3
Docker image

#136 MatDagommer closed 1 month ago
0
LinkInvent - randomize issue(?)

#135 indazole closed 1 month ago
3
Update from 4.0 to 4.4 broke everything

#134 ruslankotl closed 2 months ago
5
PMI component bugfix: properly catch invalid mols

#133 raweru closed 2 months ago
0
OE DockStream notebook

#132 raweru closed 2 months ago
3
Fixed DockStream issue: Outputting 0 Docking score values for all mol…

#131 raweru closed 2 months ago
3
How to deal with unseen characters when external SMILES are provided?

#130 Data-reindeer closed 1 month ago
7
Looking for advice on adjusting emphasis on filters vs. scores in RL

#128 lee-jin-gyu96 closed 2 months ago
2
staged_learning.toml

#127 kong0706 closed 2 months ago
1
Unknown token in Reinvent_TLRL.ipvnb

#125 Henrik51 closed 3 months ago
4
Updating to v4.4.22

#124 llvllahsa closed 2 months ago
1
Troubleshooting Validation Loss Issues in REINVENT4 Transfer Learning

#123 kingljy0818 closed 3 months ago
1
Reinvent Reinforcement Learning Conventions

#122 aezexa closed 2 months ago
1
No phosphorus in generated molecules

#120 ziyueyang37 closed 3 months ago
3
How to quickly and conveniently upgrade from REINVENT 4.3 to 4.4

#117 kingljy0818 closed 3 months ago
1
Problem with Reinvent4 and Pydantic

#111 ismorphism closed 3 months ago
6
When will lib-invent be released?

#109 ziyueyang37 closed 3 months ago
2
CUDA out of memory issue when running RL with mol2mol_similarity model

#107 patricia-rocha closed 4 months ago
13
Seems redundant likelihood calculation in staged learning of reinvent

#106 Data-reindeer closed 4 months ago
2
Bugfix: Fix macOS runtime issue with pytorch version

#104 rg314 closed 4 months ago
4
LinkInvent AssertionError

#102 llvllahsa closed 4 months ago
13
QSARTuna - How to use models trained with QSARTuna

#101 JanoschMenke closed 4 months ago
3
Evaluation and Optimization Inquiry for Chembl34_filtered.prior Model Training Results in Reinvent4.3

#100 kingljy0818 closed 3 months ago
13
ChemProp Issue

#99 arvindsemwal20 closed 5 months ago
3
Chemprop Issue with Custom Model in Reinvent_TLRL.ipynb

#98 Luzuokun closed 5 months ago
0
Chemprop Training Issue with Custom Model in Reinvent_TLRL.ipynb

#96 Luzuokun closed 5 months ago
3
If Dockstream is no longer supported, what is the updated way to implement docking in scoring?

#95 giocoal closed 4 months ago
1
LibINVENT samples twice more molecules than requested

#94 VincentBt closed 4 months ago
2
How to add a new transform type

#93 llvllahsa closed 5 months ago
2
Adding a new scoring function

#92 llvllahsa closed 5 months ago
1
Error countered when running Dockstream in REINVENT

#91 Luzuokun closed 5 months ago
1
Unexpected behaviour with MatchingSubstructure.

#90 Apl0x closed 5 months ago
2
Error Encountered While Running Reinvent_TLRL.ipynb in REINVENT4

#88 kingljy0818 closed 5 months ago
13