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I can match literature values of Ne and Ar RHF total energies, but some correlated methods using PySCF (v2.7.0) give incorrect answers for Ne and Ar.
~~Using PySCF's ADC module, I am able to reprod…
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### Model
MAIP: antimalarial activity prediction - eos4zfy
### Molecules
COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c…
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### Model
MAIP: antimalarial activity prediction - eos4zfy
### Molecules
COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c…
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**Configuration:**
- RDKit Version: 2019.03.4
- Operating system: Ubuntu 18.04
- Python version (if relevant): 3.7.3
- Are you using conda? Yes
- If you are using conda, which channel …
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### Model
MAIP distillation: antimalarial potential prediction - eos2gth
### Molecules
COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
Cc1ccc(N2CCN(Cc3nc4ccc…
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### Model
MAIP distillation: antimalarial potential prediction - eos2gth
### Molecules
NC(=O)NO
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Matteo is providing a new set of molecules that need to be added to the graph database. The expectation is that there will be about 200M molecules.
To process this we need to re-instate the fragmentat…
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Hello, I would like to know if it is possible to use GraphMVP to encode molecule starting from their SMILES. I have read this [issue](https://github.com/chao1224/GraphMVP/issues/17), but that does not…
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### Model Name
MolE molecular embeddings
### Model Description
MolE is a foundation model for chemistry developed by Recursion. It combines geometric deep learning with transformers, to learn a mea…
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### Model
Small World Zinc search - eos1d7r
### Molecules
CCCCCO