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This is a far reaching change that I would be rather conservative about. I'm happy to probe the community but maybe the ability to change the global configuration to include infinity is enough?
@op…
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# npm i @rdkit/rdkit, future directions
Preparing [slides](https://docs.google.com/presentation/d/1PeFYr8eW7n9n0UpVlaxBr_QLfU3A4UFRelbnil3EVj8/edit?usp=sharing) for [RDKit UGM 2023](https://github…
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Creating this ticket per @LAGIdiot's request here: https://github.com/GregTechCE/GregTech/pull/1414#issuecomment-766437332
## Overview
The existing recipes for processing Uraninite (represented as…
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Represent [Goal 12](https://github.com/SDG-InterfaceOntology/sdgio/wiki/The-Targets#goal--12-ensure-sustainable-consumption-and-production-patterns).
This will primarily involve ENVO and SDGIO, but m…
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I am running a demo DFT calculation on a small molecule on a SLURM cluster. Here is the python script `dft.py`:
```
from pyscf import gto, dft
import numpy as np
from time import perf_counter
d…
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I am testing psiresp to perform RESP calculation on a molecule with autogenerated conformatons, on a local qcfractal server. If I disable the conformer generation and do single conformation calculatio…
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I'm opening this issue to lay out what I see as the challenges for BespokeFit and hopefully get some advice on clearing them up and planning the next several releases.
I think the next release is u…
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**Configuration**
RDKit version: 2021.03.5
OS: Windows 10
Python version: 3.9.7
Are you using conda? Yes
If you are using conda, which channel did you install the rdkit from? conda-forge
```
…
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I have a sdf file containing 31000 ligands from a database called CMNPD
. I want to p…
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@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...?