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The move to 2023 seems to have broken SOMD. The example below attempts to carry out an RBFE calculation on a protein-ligand system.
I am using [feature_pmefep_2023](https://github.com/michellab/Si…
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ComplexPortal:CPX-1097 | c2u-editosome_human | enables | GO:0004131 cytosine deaminase activity | ECO:0000314 IDA | PMID:11134005 | | 9606 Homo sapiens | ComplexPortal
Hi @sandraorchard …
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We are not here yet, but we're getting closer.
## Support Infrastructure
- [x] #124 Using Diffs universally to extract, working.
- [x] Automated extraction of commits into git-gat repository ht…
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**Is your feature request related to a problem? Please describe.**
Both [OETK](https://docs.eyesopen.com/toolkits/python/oechemtk/OEChemClasses/OEAtomBase.html#OEChem::OEAtomBase::GetMapIdx) and [RDK…
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This is an issue I came across when needing to calculate the molecular weight of a molecule (which I was surprised is not already part of the Molecule class).
Currently, ghost atoms still return a…
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```
from rdkit import Chem
from rdkit.Chem.rdchem import RWMol
class TestMol(RWMol):
@property
def canonicalSmiles(self):
m = ""
if self.HasProp("canonicalSmiles"):
…
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**Description:**
- RDKit Version: 2018.09.1
- Platform: Pop OS 18.04 LTS (Ubuntu 18.04 LTS)
When removing and adding the same bond the chirality sometimes changes if the new bond has a hi…
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## Overview
This issue outlines the plan for creating the DevHub core component library. The primary objective of this library is to develop reusable, branded, and composable components tailored spec…
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I'm running the [openff-bespokefit](https://github.com/openforcefield/openff-bespokefit) with 12 works on a 96 core machine with the command
`openff-bespoke executor run --file "lig.sdf" --workflow "…
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Time: Aug 29th (12 noon UK, 1pm EU, 9pm Aus) [Timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2023&month=8&day=29&hour=11&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=235&p6=152…