-
Any secondary structure is extremely short. For example, helical segments, if present at all, seem to be limited to 1 turn.
The ability to define secondary structure propensity as an input paramete…
-
I have two questions regarding the COSMO-RS implementation using openCOSMO-RS_py:
### **1. Reference State Verification**
I'm using the following code to calculate COSMO-RS descriptors:
```
…
-
Guys, I think you missing roshambo/cpaper.cpp file. Could you check this?
-
those conformer-based numbers seem suspicious
-
I needed to enumerate multiple conformers with a constrained core. This can be done by multiple calls of `ConstrainedEmbed` function. But this will have some overhead costs. I made few minor changes i…
-
**Describe the bug**
```bash
!!! Warning !!! Distance between atoms 5 and 4 (0.970541 A) is suspicious.
Warning: Isomorphism check for all conformers of species r_82_[O-][Np][=O]O failed at wb97xd/…
-
Hello to everyone!
My core ligand is in sdf format, see [core_ligand_h.txt](https://github.com/cole-group/FEgrow/files/11959842/core_ligand_h.txt)
```
init_mol = Chem.SDMolSupplier('core_ligand_h…
-
**Tool:**
Carbohydrate Builder
**Bug Description:**
In cases where the downloads page is reached via the options page, if a user hits the back button, the options page load logic creates a new pr…
-
Good morning,
I read in Mr. Klamt's book that COSMOtherm calculates the population of conformers according to the Boltzmann distribution. Do you also see the potential to implement this in the Open…
-
This new cell will nicely demonstrate some of the rich functionality that can be achieved, and is based on things that a close to working.
The basic purpose is a cell that read a set of 2D molecules …