datamol-io/safe issues and pull requests

#62 - OSError: [Errno 101] Network is unreachable when trying to load SAFE-GPT

Issue - State: open - Opened by jianing1997 about 1 month ago - 1 comment

#61 - Update tokenizer.py

Pull Request - State: closed - Opened by neeravkaushal 2 months ago - 3 comments

#60 - Implementation of reinvent RL objective for goal-directed design

Pull Request - State: open - Opened by maclandrol 5 months ago
Labels: enhancement, feature

#59 - add support for patterns in scaffold decoration

Pull Request - State: closed - Opened by maclandrol 5 months ago - 2 comments
Labels: enhancement, feature

#58 - Load from wandb

Pull Request - State: closed - Opened by maclandrol 5 months ago

#57 - Validity Calculation

Issue - State: closed - Opened by Anri-Lombard 6 months ago - 3 comments

#56 - [BUG] Max length not always followed

Issue - State: closed - Opened by GabrielMarcus1 6 months ago - 2 comments

#55 - [BUG] No support for python >= 3.9

Issue - State: open - Opened by albertbou92 6 months ago - 3 comments

#54 - Cannot resume from checkpoint

Issue - State: closed - Opened by Anri-Lombard 6 months ago - 1 comment

#53 - Change include_descriptors default to None and better handling of label names

Pull Request - State: closed - Opened by maclandrol 6 months ago - 3 comments

#52 - Chore maintain

Pull Request - State: closed - Opened by maclandrol 6 months ago

#51 - Chores: doc update

Pull Request - State: closed - Opened by maclandrol 6 months ago

#50 - Non deterministic output

Issue - State: closed - Opened by maclandrol 6 months ago

#49 - Grad Norm and SAFE encoding Misunderstanding

Issue - State: closed - Opened by Anri-Lombard 6 months ago - 6 comments

#48 - Do not fragment further should be set to True by default.

Issue - State: closed - Opened by maclandrol 7 months ago

#47 - ruff in CI

Pull Request - State: closed - Opened by maclandrol 7 months ago

#46 - Update data_utils.py

Pull Request - State: closed - Opened by Anri-Lombard 7 months ago - 9 comments

#45 - Vocabulary Size

Issue - State: closed - Opened by Anri-Lombard 7 months ago - 1 comment

#44 - Parameters for smaller model

Issue - State: closed - Opened by Anri-Lombard 7 months ago - 4 comments

#43 - Data and model license clarification

Issue - State: closed - Opened by rkern 9 months ago - 1 comment

#42 - Fix/accelerate

Pull Request - State: closed - Opened by zhu0619 9 months ago - 1 comment

#41 - Cannot train model from scratch

Issue - State: closed - Opened by Anri-Lombard 9 months ago - 5 comments

#40 - wip

Pull Request - State: closed - Opened by maclandrol 9 months ago

#39 - Fix Stereo issues on some bond slicing

Pull Request - State: closed - Opened by maclandrol 9 months ago
Labels: enhancement

#38 - Fix Error in Digit Counting That mess up Fused Rings

Pull Request - State: closed - Opened by maclandrol 10 months ago
Labels: fix

#37 - Error in Fused Ring Systems

Issue - State: closed - Opened by cbartmann 10 months ago - 2 comments
Labels: bug

#36 - mc_labels

Issue - State: closed - Opened by orgw 10 months ago - 1 comment
Labels: question

#35 - Fix/encdec

Pull Request - State: closed - Opened by maclandrol 10 months ago

#34 - Fixing the data collator

Pull Request - State: closed - Opened by EmYassir 10 months ago

#33 - Fix wildcart (*) uses in SMILES

Pull Request - State: open - Opened by FNTwin 12 months ago - 4 comments
Labels: fix

#32 - Strange artifacts when wildcart (*) present in SMILES

Issue - State: open - Opened by luispintoc 12 months ago - 2 comments

#31 - Goal-directed generative capabilities

Issue - State: closed - Opened by RishikeshMagar 12 months ago - 2 comments

#30 - Identifying the starting number for the bond fragments

Issue - State: closed - Opened by ulricharmel 12 months ago - 2 comments

#29 - Mol rings and attachment number with multiple rings

Issue - State: closed - Opened by nahhhhhhhhhhhhhhhhhhhhh about 1 year ago - 3 comments

#28 - feat(trainer): add gc collect after training

Pull Request - State: closed - Opened by SauravMaheshkar about 1 year ago - 1 comment

#27 - Add Google Analytics support

Pull Request - State: closed - Opened by mercuryseries about 1 year ago
Labels: feature

#26 - Attachment points numbered differently by version

Issue - State: closed - Opened by tlint101 about 1 year ago - 2 comments
Labels: question

#26 - Attachment points numbered differently by version

Issue - State: closed - Opened by tlint101 about 1 year ago - 2 comments
Labels: question

#25 - Fix decoding fragments containing square brackets

Pull Request - State: closed - Opened by FNTwin about 1 year ago - 2 comments
Labels: fix

#24 - Decoding fragments containing square brackets fail

Issue - State: closed - Opened by hjuinj about 1 year ago - 4 comments

#23 - Fix RDKit SMILES parsing

Pull Request - State: closed - Opened by maclandrol about 1 year ago - 4 comments
Labels: fix

#22 - Decoding fragment fails on double bond, [possible bug]?

Issue - State: closed - Opened by hjuinj about 1 year ago - 3 comments

#21 - About generation evaluation

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

#20 - Inquiry Regarding Reverse Molecular Design and Comparison of Models

Issue - State: closed - Opened by YanChen32 about 1 year ago - 2 comments

#19 - Add example for extracting representation.

Pull Request - State: closed - Opened by maclandrol about 1 year ago

#18 - embedding layer

Issue - State: closed - Opened by rohanvarm about 1 year ago - 3 comments

#17 - fix viz

Pull Request - State: closed - Opened by maclandrol about 1 year ago

#16 - Fix bug in canonical due to for loop on set

Pull Request - State: closed - Opened by maclandrol about 1 year ago - 1 comment
Labels: fix

#15 - output is not deterministic (?)

Issue - State: closed - Opened by kjappelbaum about 1 year ago - 9 comments
Labels: bug, question

#14 - Add rdkit as pypi dep

Pull Request - State: closed - Opened by kjappelbaum about 1 year ago - 3 comments
Labels: feature

#13 - Training dataset

Issue - State: closed - Opened by hadim over 1 year ago - 2 comments

#12 - Add drugs dataset (or link to dataset) used in the benchmark.

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

#11 - make sure tokenizer can be loaded from pretrained in repo

Pull Request - State: closed - Opened by maclandrol over 1 year ago - 6 comments
Labels: enhancement