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127 | 127 | conda deactivate
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128 | 128 | conda activate $ENV_NAME
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129 | 129 |
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130 |
| - conda config --add channels conda-forge bioconda schrodinger |
| 130 | + conda config --add channels conda-forge |
| 131 | + conda config --add channels bioconda |
| 132 | + conda config --add channels schrodinger |
131 | 133 |
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132 | 134 | conda install rdkit=2023.09 ipykernel scipy spyrmsd kneed scikit-learn-extra molvs seaborn xgboost openbabel docopt chembl_structure_pipeline tqdm pydantic -q -y
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133 | 135 |
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@@ -159,27 +161,20 @@ if [[ -f dockm8.py ]]; then
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159 | 161 | DOCKM8_FOLDER=$(pwd)
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160 | 162 | else
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161 | 163 | if [ $USE_GIT -eq 1 ]; then
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162 |
| - # Replace wget logic with Git logic for DockM8 repository download |
163 | 164 | echo -e "\nDownloading DockM8 repository using Git..."
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164 | 165 | rm -rf ./DockM8
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165 | 166 | git clone https://gitlab.com/DrugBud-Suite/DockM8.git -b main DockM8
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166 | 167 | DOCKM8_FOLDER=$(pwd)/DockM8
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167 | 168 | echo -e "\nDockM8 repository downloaded using Git."
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168 | 169 | else
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169 |
| - # Use wget logic for DockM8 repository download (as in your original script) |
170 | 170 | echo -e "\nDownloading DockM8 repository using wget..."
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171 | 171 | rm -rf ./DockM8
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172 |
| - # Fetch the latest release information |
173 |
| - LATEST_RELEASE=$(curl -s "https://api.github.com/repos/DrugBud-Suite/DockM8/releases/latest") |
174 |
| - # Extract the download URL for the tar.gz file |
175 |
| - DOWNLOAD_URL=$(echo "$LATEST_RELEASE" | grep "tarball_url" | cut -d '"' -f 4) |
176 |
| - # Download the latest release |
177 |
| - wget "$DOWNLOAD_URL" -O DockM8.tar.gz --no-check-certificate -q --show-progress |
178 |
| - tar -xf DockM8.tar.gz |
179 |
| - mv -f DockM8-main DockM8 |
| 172 | + mkdir -p DockM8 |
| 173 | + LATEST_RELEASE=$(curl -s "https://api.github.com/repos/DrugBud-Suite/DockM8/releases/latest") |
| 174 | + DOWNLOAD_URL=$(echo "$LATEST_RELEASE" | grep "tarball_url" | cut -d '"' -f 4) |
| 175 | + wget "$DOWNLOAD_URL" -O - --no-check-certificate -q --show-progress | tar -xzf - -C DockM8 --strip-components=1 |
180 | 176 | DOCKM8_FOLDER=$(pwd)/DockM8
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181 |
| - rm DockM8.tar.gz |
182 |
| - echo -e "\nDockM8 repository downloaded using wget." |
| 177 | + echo -e "\nDockM8 repository downloaded using wget and extracted." |
183 | 178 | fi
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184 | 179 | fi
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185 | 180 |
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