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Importing "molecular entity" from CHEBI resulted in importing many irrelevant classes:
- elemental molecule
- inorganic molecule
- ion
- isotopically modified compound
- main group molecular e…
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Dear PYSCF Community,
running some DHF calculations I notice that molecular orbitals (mo_coeff) are non-deterministic if more cores are used. They do not just differ by a phase (sign) but they actu…
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### Model Name
Uni-Mol molecular representation
### Model Description
Uni-Mol offers a simple and effective SE(3) equivariant transformer architecture for pre-training molecular representatio…
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Hi,
When trying to run the example under `Usage` on a Linux machine with python3.9 (conda) i get
```
Traceback (most recent call last):
File "/home/holger/Chembl_tmap/mhfp_test.py", line 5, i…
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![Screenshot from 2024-07-04 12-21-48](https://github.com/chao1224/MoleculeSTM/assets/78542017/483e44de-d70b-49c3-a650-9a791ada8742)
i was running the script under 4.4 Downstream: Molecular Propert…
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Add additional molecular assemblers to speed up crafting processes:
Advanced Molecular Assembler: twice as fast as the Molecular Assembler -> AE Usage 4x power of molecular assember
Quantum Assemb…
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New term : normal histone H3 binding
A molecular function phenotype in which occurrence of histone H3 binding by a gene product (usually a protein) in a mutant is normal (i.e. indistinguishable from …
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Great work!
But I have a sample question.
Why do we use these values for normalization?
How to get these values?
```
dists={
'VSA_EState1': ('betaprime', (0.12979362790686721, 2.0084510281…
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## Overview
I have assembled an Excel sheet with the samples that I think we could select for sequencing and molecular assays.
I selected samples based on the following choices:
1. Sites s…
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Is it possible to limit the search by global additive properties such as molecular weight?