ConfGF

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"The 'data' object was created by an older version of PyG. "

2

Hi! thank you for sharing your work When I ues google colab run"python -u script/gen.py --config_path ./config/qm9_default.yml --generator ConfGF --smiles c1ccccc1" it returned an error :RuntimeError: The 'data' object was...

Neo-Flash

Code on property prediction experiments

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I failed to use Psi4 to reproduce the Property Prediction experiments and the results are very different in the order of magnitude. Can you release the code for property prediction...

teslacool

How to generate the 3D SDF from the output?

2

Hello, Congrats on this work. It is quite interesting. I have some doubts on it. May you help me? I was able to run the pre-trained models (checkpoints). A pickle...

alexgcsa

Hello Thank you for your work and it is useful for fast generating conformers. I just have a small technical issue here and want to ask. So I tried to...

mw742

Hi, after running the following two commands: ``` python -u script/gen.py --config_path ./config/drugs_default.yml --generator ConfGF --smiles c1ccccc1 python -u script/gen.py --config_path ./config/drugs_default.yml --generator ConfGFDist --smiles c1ccccc1 ``` I noticed only...

dhruv-acog

Hi, I'm using [Miniconda3 Linux 64-bit](https://repo.anaconda.com/miniconda/Miniconda3-py37_23.1.0-1-Linux-x86_64.sh) - Python 3.7 version. I tried both the methods given in the repository to set up the environment but the installation failed while downloading...

Frostday

When I run the code train.py, some error occurred in "default_runner.py", specifically, loss.backward() The followings are the detail debug information: RuntimeError: one of the variables needed for gradient computation has...

JackAILab

I have downloaded ckpt from google driver provided by authors, and then tried to "Generate conformations of a molecule by feeding its SMILES into the model".  The ckpt was...

hkqiu

Visualization for the ConfGF codebase

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This PR contains high-level diagrams for the ConfGF codebase. You can see how they render in Github here: https://github.com/CodeBoarding/GeneratedOnBoardings/blob/main/ConfGF/on_boarding.md These diagrams are designed to help people quickly understand a codebase....

ivanmilevtues