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_From @Diazonium on March 18, 2017 20:24_
It would be very useful to be able to batch-generate inputs for Gaussian, when you have a multi-molecule file loaded, for example when you want to do conform…
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## Description
This project aims at integrating [Decap (Netlify) CMS](https://decapcms.org/docs/intro/) into `ui-templates` to create a playground to view and edit molecules/pages.
## Setup/Ins…
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The cpdb small molecule annotation is currently lost, e.g.
Progesterone_byHSD3B1 is only represented by its corresponding uniprot id (P14060)
We could create a 'CPDB_small_molecule' column and sa…
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I am trying to use Packmol 20.14.0 to pack molecules using restart files but I am struggling with the following error:
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```
from flowermd.base import Molecule
from flowermd.base import Pack
from flowermd.library.forcefields import FF_from_file
import unyt
p3ht = Molecule(num_mols=20, smiles="CCCCCCc1ccsc1")
sys…
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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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follows on from #1203
@kaliif please create/modify endpoints to serve (and please do say if any of these are more than a couple hours work):
- [x] original SDF uploaded to `upload_cset` **@kali…
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It has been suggested that providing molecular movies from the CHARMM trajectories might be a nice feature to add to BilboMD
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As i started using Molecule 6.0.2 with the newest ec2-driver, "molecule init..." command doesn't provide the correct file contents matching the drivers ec2.
For example the create.yml has not the va…