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Dear all,
I am a Chemistry professor in the Universitat Politècnica de Catalunya (AKA Barcelona Tech, Spain) working for years in computational chemistry. Despite having a 100% background in Chemistr…
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Hi Paola,
As discussed in our last meeting, ArrayExpress and Expression Atlas curation team is proposing some changes to the 10x library construction EFO branch.
1) As we discussed, using the te…
anjaf updated
3 years ago
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I am using OPERA to predict the activity against AR, for some chemicals I am getting the output as agonist 0, antagonist 0 and binder 1, and for some it is agonist 1 antagonist 0 and binder 0, How a c…
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Hi,
First of all, thank VASPsol team for your contribution to computational chemistry and materials science.
It's a really great job!
I'm interested in understanding solvation effects in the cat…
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In [Use of External Data from rules](https://ogb.stanford.edu/kddcup2021/rules/) : "For each dataset, models need to be developed only using the provided data."
In [Overview in PCQM4M](https://ogb.st…
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计划对A类会议的部分论文的概述进行实时翻译(录音),并再写一份答案作为巩固。
会议参考:https://blog.csdn.net/qq_36556893/article/details/94431877
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Hi! After playing around with aizynthfinder, I have detected some issues regarding the application of the reaction templates, mainly among those defined as "selective" in your publication "Datasets an…
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Starting from the symbolic operator representation in OpenFermion, an interesting feature could be the explicit (sparse) matrix representation of the action of these operators on fermionic Fock spaces…
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### Information
- **Qiskit Terra version**: 0.17.4
- **Python version**: 3.8.10
- **Operating system**: Windows 10
### What is the current behavior?
Script terminates with `IndexError…
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Orca 3.0.0 runs fine with qcxms v5.1.1, but with ORCA 5.0.1 there is an error.
````
Program Version 5.0.1 - RELEASE -
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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