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Add all notebooks to test

enhancementNew feature or requestNew feature or request

good first issueGood for newcomersGood for newcomers

unit test

Status: Open.

#98 In xiaoruiDong/RDMC;

· shihchengli opened on May 29, 2024

Resonance Structure Generation: different starting structures

bugSomething isn't workingSomething isn't working

Status: Open.

#97 In xiaoruiDong/RDMC;

· xiaoruiDong opened on May 23, 2024

TS-EGNN doesn't work smoothly with PyG 2.5

bugs or issue in dependencies

Status: Open.

#93 In xiaoruiDong/RDMC;

· xiaoruiDong opened on Mar 28, 2024

xtb-python is no longer actively developed

bugs or issue in dependencies

Status: Open.

#92 In xiaoruiDong/RDMC;

· xiaoruiDong opened on Mar 28, 2024

XTB gaussian workaround doesn't work with some versions of XTB

bugs or issue in dependencies

Status: Open.

#91 In xiaoruiDong/RDMC;

· xiaoruiDong opened on Mar 28, 2024

Charge Imbalance for a case in Resonance Structure Generation

bugSomething isn't workingSomething isn't working

Status: Open.

#84 In xiaoruiDong/RDMC;

· xiaoruiDong opened on Feb 26, 2024

Witness atom iteration very slow with mol.GetAtoms

bugs or issue in dependencies

Status: Open.

#69 In xiaoruiDong/RDMC;

· xiaoruiDong opened on Sep 15, 2023

Run optimization or verification for different conformers in parallel

enhancementNew feature or requestNew feature or request

Status: Open.

#44 In xiaoruiDong/RDMC;

· shihchengli opened on Nov 24, 2022

Handling composite method calculation in GaussianLog

Status: Open.

#28 In xiaoruiDong/RDMC;

· xiaoruiDong opened on Apr 28, 2022

Generating TS for multi-channel reactions

Status: Open.

#4 In xiaoruiDong/RDMC;

· xiaoruiDong opened on Sep 16, 2021

Regarding mol multiplicity

enhancementNew feature or requestNew feature or request

Status: Open.

#3 In xiaoruiDong/RDMC;

· xiaoruiDong opened on Sep 16, 2021

RDKit and Openbabel cannot optimize [H] and [O] involved complex

bugs or issue in dependencies

Status: Open.

#2 In xiaoruiDong/RDMC;

· xiaoruiDong opened on Jun 28, 2021