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When duplicate molecules exist, downloading Boltzmann average descriptors results in the sum of both molecule's descriptors being downloaded as a single molecule.
For example, a search for triethyl…
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In a single MoBi project, PK-Sim modules created with the small molecules (SM) and large molecules (LM) structures can co-exist.
- [ ] First of all, it would be cool if the information about the st…
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SMILES strings can store "disconnected molecules" like a ligand with a counter-ion. In OpenFF world, these should be treated as separate molecules - they should be parameterized separately, so they s…
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I'm trying to calculate ligand-aminoacid interaction from OpenMM simulation from pdb topology and xtc trajectory. Ligand structure is show below
![image](https://github.com/chemosim-lab/ProLIF/assets…
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I get this error when trying to predict on a tfrecord dataset
Error Message:
```
---------------------------------------------------------------------------
OperatorNotAllowedInGraphError …
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### Prerequisites
- [ ] This was not already reported in the past (duplicate check)
- [X] It does reproduce it with code from main branch (latest unreleased version)
- [X] I include a minimal exa…
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Hi,
The goal of my project is to screen a huge database containing thousands of ligand molecules against my protein of interest. For this, I am using the Enamine database (https://enamine.net/) as …
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Dear Developers, hello!
There are some projects using PacBio single-molecule long-read sequencing to analyze full-length transcriptome, but the raw data is in a bam type file and has to be changed in…
wu116 updated
4 months ago
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# General Notes
This repository serves as a mostly automated p…