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THUNLP-MT / MEAN

This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.
https://arxiv.org/abs/2208.06073
MIT License
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Inference example #4

Closed pengzhangzhi closed 1 year ago

pengzhangzhi commented 1 year ago

Hi. Thank you soo much for sharing the code for reproducing the results in your paper. Usually, people want to run the inference on a given pdb file. So it would be much more convenient to provide a minimal code where given input pdb (including Heavy, light, antigen chain), the script outputs the predicted structure). Current code is a little bit of over-complicated to me...

kxz18 commented 1 year ago

Hi, sorry for the delay as I've been sort of busy lately. I think your suggestion is quite reasonable and have uploaded an inference script at scripts/design.py. The instructions are also updated in the Inference API section of the README. BTW, the package hmmer is required to run the IMGT renumbering script, which is accidentally omitted in the env.yml before. You can install it by conda install hmmer -c bioconda.