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Thank you very much for providing such a great molecular generation model.
May I ask, does your model support protein receptors containing metal ions at binding site? I have attempted to use these …
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**Project Lead**:
Alfredo Quevedo - @alfredoq
**Mentor**:
Gemma Turon - @gemmaturon
Welcome to OLS-9! This issue will be used to track your project and progress during the program. Please use…
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**Description:**
Add a feature to generate a screenshot of the PDB file with coloring based on B-factors. This screenshot should be included in the output directory and referenced in the final report…
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## 一言でいうと
Graph Convolutionと強化学習を組み合わせて、化合物を生成する研究。Graph Convolutionにより各ノードの特徴を計算し(結合方式を加味している)、行動としてLink Predictionの要領で2つのノードと結合方式を決定する。本物との識別性(敵対的loss)と結合ルール(原子価)、ドメイン固有の物性を報酬とする
![image](http…
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https://doi.org/10.1038/nmeth.4182
(DOI pending http://www.nature.com/nmeth/journal/vaop/ncurrent/full/nmeth.4182.html)
> Differentiation alters molecular properties of stem and progenitor cells, …
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**Describe the bug**
Running a quantum cluster growth calculation terminates with what appears to be a an issue reading structures.
**To Reproduce**
`crest solute.xyz --qcg solvent.xyz --nsolv 10…
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Dear David,
I hope this message finds you well.
I am encountering problems while generating the combinatorial pharmacophore library. I have successfully acquired the super_pharmacophore.pml file…
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# RDKit blog - Templates for ring systems
Improving 2D coordinate generation
[https://greglandrum.github.io/rdkit-blog/posts/2023-10-21-2d-molecular-templates.html](https://greglandrum.github.io/rdk…
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I noticed that you used the generation of 3d molecular conformations in conformer.py in the data folder in mol_tools, but it seems that 1 is generated for each molecular conformation, but in the uni-m…
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https://doi.org/10.1021/acs.molpharmaceut.7b00346
> Deep generative models are emerging technologies in drug discovery and biomarker development. In our recent work, we demonstrated a proof-of-conc…