-
Those of us in the MD community would very much like to be able to take output from QM packages and take it directly into MD engines and chemistry toolkits we use. However, these typically require wha…
-
When I run `attachment::att_amend_desc()` , it now removes the lines corresponding to Bioconductor packages in the Remotes field.
Before running it:
```
Remotes:
bioc::frma,
bioc::gcrma…
-
I've started investigating whether it's possible to run stable MD simulations using models trained on SPICE. I'm opening this issue as a place to describe my results and discuss approaches.
As a s…
-
Background to Meeting on May 24th 2016 (#386).
**Question**: Are we right to target improved aqueous solubility as our key strategy?
**Question**: Might improvements in aqueous solubility also impro…
-
Library name: rdkit
Library description: RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
Source repository URL: https://github.com/rdkit/rdkit
…
-
Datagrok uses [RDKit minimal lib](https://github.com/rdkit/rdkit/tree/master/Code/MinimalLib) for cheminformatics related calculations. Minimal lib is limited to a subset of features presented in [RDK…
-
Respected Sir,
I am a beginner, trying to use the LOTUS database for drug discovery.
I am trying to split single sdf file using python script. In single SDF file, i observed 0 coordinates. So the si…
-
**Description:**
- RDKit Version: 2017.09.3
- Platform: Windows
When matching one SMARTS with a specific SMILES somehow one match is missing.
Following code:
```
smiles = 'C1=CC=C2…
-
**Describe the bug**
The newer version of `openeye-toolkits` fails to assign partial charges where the previous version did so successfully. The core of the attached Python script is
```python
fr…
-
Do we want to allow the use of smiles string in the field chemical_formula_descriptive ?
The SMILES notation for molecular formulas uses '#' and '$' to indicate triple and quadruple bonds,
the chara…