-
External workflows, e.g. the once from the training material, should be updated regularly. Or even better should be a linked against the training material. Maybe we can pull them down before running t…
-
**Abstract**
We are working on implementing a Jacobian preconditioning method to accelerate chemical kinetics for large mechanisms in Cantera. The specific technique is referred to as adaptive prec…
-
Dear all, I just happened to notice that the ligand PF3 ([`phosphorustrifluoride.mol`](https://github.com/hjkgrp/molSimplify/blob/main/molSimplify/Ligands/phosphorustrifluoride.mol)) does not contain …
-
# Abstract
![entanglement_with_atom](https://user-images.githubusercontent.com/44547826/69009836-d0bfcb80-099c-11ea-9914-f27b3d814c98.png)
Calculate entanglement entropies of orbitals and represent …
-
_The below text was used in an application submitted by @mattodd in Feb 2019 to the [AI3SD](http://www.ai3sd.org/) network for funding. The title was "Predicting the Activity of Drug Candidates when t…
-
Depiction of undefined stereochemistry e.g. crossed bonds or squiggly lines would be great.
As discussed here with @DavidACosgrove :
https://sourceforge.net/p/rdkit/mailman/message/37132591/
-
In [tests_chembl.ipynb](https://github.com/TUCAN-nest/TUCAN/blob/bliss-canonicalization/tests/tests_chembl.ipynb) the function `graph_from_smiles()` is used to convert a SMILES string to a graph, whic…
-
would be nice to link to some papers/further resources
-
The purpose of this issue is to suggest building a "component" for auto_martini (dubbed `mmic_ffpa_autom`) that makes it part of the [MMIC](https://mm-portal.netlify.app/mmic) ecosystem [MolSSI](http:…
-
# 🚀 Feature Request
The function `optimize_acqf_mixed` in botorch/optim/optimize.py currently runs a sequential greedy optimization for q>1. Because of this, the function cannot consider inter-para…