Mol gen

apps/molecular_generation/JT_VAE/scripts/sample.sh

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+#!/bin/bash
+cd $(dirname $0)
+cd ..
+
+source ~/.bashrc
+
+root_path="$(pwd)/../../.."
+
+export PYTHONPATH="$root_path/":$PYTHONPATH
+
+python sample.py \
+        --nsample 1000 \
+        --vocab data/zinc/vocab.txt \
+        --model vae_models/model.iter-422000 \
+        --config configs/config.json \
+        --output sampling_output.txt 
+
+

apps/molecular_generation/JT_VAE/scripts/train.sh

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+#!/bin/bash
+cd $(dirname $0)
+cd ..
+
+source ~/.bashrc
+
+root_path="$(pwd)/../../.."
+
+export PYTHONPATH="$root_path/":$PYTHONPATH
+
+CUDA_VISIBLE_DEVICES=0 python -m vae_train.py \
+        --train zinc_processed \
+        --vocab data/zinc/vocab.txt \
+        --config configs/config.json \
+        --save_dir vae_models \
+        --num_workers 2 \
+        --epoch 50 \
+        --batch_size 32 \
+        --use_gpu True
+

apps/molecular_generation/README.md

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+# Molecular Generation
+
+[中文版本](./README_cn.md) [English Version](./README.md)
+
+We provide the following molecular generation methods.
+
+* [JT-VAE](./JT_VAE/README_cn.md)
+* [SD-VAE](./SD_VAE/README_cn.md)
+* [seq-VAE](./seq_VAE/README_cn.md)

apps/molecular_generation/README_cn.md

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+# 分子生成模型
+
+[中文版本](./README_cn.md) [English Version](./README.md)
+
+我们提供以下分子生成模型。
+
+* [JT-VAE](./JT_VAE/README_cn.md)
+* [SD-VAE](./SD_VAE/README_cn.md)
+* [seq-VAE](./seq_VAE/README_cn.md)