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Dear All,
The molecular featurization is done using ECFP or GraphConv or etc. This converts the single molecule to appropriate format for machine learning. Does deepchem have the capability to do f…
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A group of 10 high school students are going to try and synthesise a couple of molecules over the course of the next few months. They are relatively novice to organic chemistry and are excited to get …
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Benzene is a molecule with 6 carbon atoms and 6 hydrogen atoms, where the carbon atoms are arranged in a manner such that the projection into 2-dimesnional space is a hexagon.
The current definiti…
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**Describe the bug**
Some atomic primitive SMIRKS have inconsistent semantics in RDKit vs. OpenEye toolkit.
(Note: None of the specific primitives I'm reporting are used in `Parsley`, so this issu…
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Hosting Request
- Hosting Unit(Lab) Name: Colloid and Surface Chemistry
- Repository URL: https://github.com/virtual-labs/colloid-and-surface-chemistry-iiith/
- Branch/Tag : [master/v1.1.3](https…
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### Team Name:
qnyble
### Project Description:
RNAs are nucleotide polymers fundamental to a diversity of elementary biological functions, including the (de)coding and regulation of genes, …
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While we continue to improve the atomtyping engine, it would be useful to also include more varied chemistries in the unit tests of the core `foyer` package. For example, while doing #224 @mikemhenry …
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## *Repository Creation Request*
Use this to get your experiment repository created or updated on GitHub under Virtual Labs organization.
1. #### Coordinating Institute: IIITH
2. #### Approver’…
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#### Issue description
Trying to use `qml.qchem.molecular_hamiltonian` inside of a callback and it's not working.
* *Expected behavior:* I expect that generating a `Hamiltonian` in a callback sh…
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### Team Name:
Lindwurm
### Team Member:
Sangwoo Park ( shadow1229@naver.com / shadow1229@snu.ac.kr )
### Project Description:
The goal of the project is building quantum machine lea…