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Hi,
I'm working with a dataset containing SMILES strings of various ligands, and I want to calculate partial charges for each of them using either the Gasteiger or AM1BCC method.
Here is the Pyt…
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Hey, I've been using this project for a while an creating different agents for random use cases. From the description of the copilot mode visiting the websites it finds as relevant results of splittin…
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**Describe the bug**
when I run the following:
crest mol0.xyz --qcg mol1.xyz --nsolv 2 --T 12 --ensemble --mdtime 50 --wscal 1.0
>```
> Solute geometry
> molecular radius (Bohr**1): 8.3…
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This issue is related to the recent efforts of including and better representing excited species (#171, #172).
We have data for reactions of excited OH* from the FFCM1 project (including thermo for O…
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1. How is the displacement vector determined for each respective system? I noticed that for eralpha it is `displacement=("22.0" "22.0" "22.0")` whereas with CDK2 it is `displacement=("-20.0" "0.0" "-2…
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**Description**
During the BespokeFit followup workshop, @rvkrishnan30 pointed out that the [S1A ligand](https://www.rcsb.org/ligand/S1A) takes >24 hours during ForceBalance. I haven't been able to…
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Hello I'm JeongSoo Na Syntekabio in South Korea.
I have a question about how to use it.
When I wrote this command,
`python3 -m inference --protein_ligand_csv /tmp/input_protein_ligand.csv --out_d…
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Hi GO
sorry to trouble you but I'd like to get some advice about a few GO terms relating to fatty acid biosynthesis.
GO includes terms for fatty acid elongation as shown below (fatty acids are synt…
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KTI11 Zn-ribbon protein that co-purifies with Dph1 and Dph2 electron transfer activity SGD Saccharomyces cerevisiae S288C IDA family not named pthr21454 gene PMID:18021800 20080102
this …
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Dear author, I am trying to train the model with over 10 millions datapoints and even though I set `--num-processes` as 3 by `molecule_generation preprocess data/merged_lib results/merged_lib_full tra…