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Import investigation type as CSV file.
* assumption: user knows the type of investigation and can specified this on import.
* Header names in CSV should match property names in the wiki. this ma…
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In MultitaskScaffoldSplitter, with certain datasets, you often see warning messages saying "two scaffolds match exactly?!?". This happens when the minimum Tanimoto distance between pairs of compounds …
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Liquid can be pumped into the bottom of vat, but simply reversing the pump direction doesn't allow liquid to be pumped out. It appears to move visually, being shown in glass sided pipes and creating p…
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## Overview
I am trying to run a simple NPT simulation with multiple ligands from a single SDF file parameterised with GAFF but I am running into `ValueError`s for multiple definitions for an atom ty…
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### Summary
Currently, the REINVENT 4 Mol2MolSimilarity model generates new molecules with a similar 2D structure but not necessarily a similar 3D structure. Our goal is to train the REINVENT 4 Mol2M…
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After docking finished, I can't see the best docked poses
![best poses](https://github.com/lmdu/dockey/assets/167011565/0b9dc042-c512-4308-b2d5-da0c1b9b1fa9)
When I start work I not see "Molecule …
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I heard that the PACKMOL wrapper chokes when more than 99,999 atoms are present in the system. I can't reproduce it:
```python
In [1]: from openff.toolkit import Molecule, unit
In [2]: import n…
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[According to the documentation](https://www.bunshi.org/concepts/molecules/), a molecule that does not depend on any other molecule or scope should be created only once.
> - A molecule without any …
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hello,How to calculate the amount of radiation that reaches the observation position after the radiation of a molecule or all molecules in the atmosphere is transmitted by atmospheric radiative transm…
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Hello,thanks for your excellent work! I would like to know if you use the scaffold-based splitting approach for all the 6 datasets of MoleculeNet? Or some datasets are randomly split?