-
At first glance, this might seem like biosynthesis and catabolism would be disjoint, however I don't think this is always true. It seems to me that it would be valid to have a process that catabolizes…
ukemi updated
4 years ago
-
I have a sdf file containing 31000 ligands from a database called CMNPD
. I want to p…
-
@nunogit will look at how to provide guidelines wrt ID providers and SOPs for next datasets and which form that should be in: part of the CMMI, included in cookbook...?
-
- “Recycling”
**Definition:** “The extraction and recovery of usable or valuable material from scrap or other discarded materials. (from McGraw-Hill Dictionary of Scientific and Technical Terms, 6t…
-
**Describe the bug**
Hi All, I am having some problems with AutodE trying to calculate an energy profile of a reaction of a direct carboxylation with CO2. No matter what I do, the calculation exits w…
-
tsup build is failing on me when dts is enabled
cli output
```bash
> shadcn-fe-components@0.0.1 build C:\Users\denni\Desktop\code\workspace\shadcn-ui-fanedition\packages\ui
> tsup
CLI Build…
-
Hi, I am trying to get bespoke torsions for the molecule ```CNC(=O)[C@H](CCC\C=C/CCC[C@H](NC(C)=O)C(=O)NC)NC(C)=O```. However, the QC generation step exits with the following message:
```
3. runnin…
-
Over the next couple of days (unless something unforeseen happens) I have time to make a start with building the add-on from scratch. Getting it to match the working features of BB2 will take a while…
-
Dear author,
I appreciate your hard work on the software and the regular updates. However, I have been encountering issues with the nomenclature of the building blocks, which has caused me some con…
-
### Model
Pharmacophore-guided molecular generation - eos69e6
### Molecules
OC1C(C2=CC(O)=C(O)C(O)=C2)OC3=C(C(O)=CC(O)=C3)C1
O=C(OC1=CC(C2C(O)CC3=C(O2)C=C(O)C=C3O)=CC(O)=C1O)C4=CC(O)=C(O)C(O)=C4
…