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See https://github.com/cdk/depict/issues/48#issuecomment-1257567395
The following example shows that the polymer version of the monomer could have stereochemistry, under reasonable assumptions. Ac…
egonw updated
10 months ago
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hi,
In this paper, 36 different properties of over 13,000 polymers are described.
However, only 8 properties of limited polymers are finally provided (https://khazana.gatech.edu/dataset/).
Theref…
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Automation Rising 2020 SOAR Hackathon
PROJECT: SHIPROCKET-A3E6A & ROBOCOP MESSENGER
AUTOMATION
Automation is the creation and application of technologies to produce and deliver goods an…
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Hello @fgrunewald,
Firstly, thank you for the tool you've created, it has helped me and other's a lot and you have clearly done a wonderful job.
I've created an .ff file defining all the differ…
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Radonpy is an easy tool for creating MD input. I could generate ff for molecules and polymers. I'm interested in generating a force field for a metal oxide cluster. Is it feasible to load force fields…
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### Information about bug
There is a error when saving sales invoice which has advance payment recorded thru Sales order. the details of the error are attached below
### Module
accounts
### Versi…
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When trying to read this file (and other similar ones), I get:
```julia
julia> read("vmd.pdb", BioStructures.PDB)
ERROR: Two copies of the same atom have the same alternative location ID. Existin…
lmiq updated
4 months ago
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I believe this is related to #87 but this issue is seen in PC-SAFT and vapor-liquid interfaces so I posting it as its own thing.
It seems that the DFT solver fails for components (or mixtures invol…
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I am a beginner of openmm and I can't understand the openmm well. This quesition is not based on specific issue but a understanding problem about openmm.
Previously I use gromacs and lammps a lot.…
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As a general rule, concrete should be two parts sand, four parts gravel/crushed stone and one part cement. https://www.youtube.com/shorts/6QAbsmVMseg?feature=share---https://youtube.com/shorts/Uo_t6Jj…