Merge pull request #211 from nostrumbiodiscovery/devel

Release 1.6.1
nostrumbiodiscovery · Nov 22, 2021 · 9cfd4d8 · 9cfd4d8
2 parents 66b17a4 + 4d99b71
commit 9cfd4d8
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diff --git a/add_new_feature.txt b/add_new_feature.txt
@@ -4,7 +4,7 @@ Go to features.py and:
 1) Add the default of your features
 
 
- "induced_fit_exhaustive" : {"spawning_type": "independent", "bias_column": 5, "epsilon":0.25, "density": "null",
+ "induced_fit_long" : {"spawning_type": "independent", "bias_column": 5, "epsilon":0.25, "density": "null",
           "simulation_type": "pele", "iterations": 1, "pele_steps": 1000,
           "cluster_values": "[1.75, 2.5, 4, 6]", "cluster_conditions": "[1, 0.6, 0.4, 0.0]",
           "steric_trials": 500, "overlap_factor": 0.65, "params": pcs.INDUCED_FIT,
@@ -23,7 +23,3 @@ self.induced_fit_fast = data.get("induced_fit_fast", False)
 
 
 That's it!
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diff --git a/devtools/conda_envs/standard.yaml b/devtools/conda_envs/standard.yaml
@@ -2,9 +2,10 @@ name: peleplatform
 
 channels:
   - nostrumbiodiscovery
-  - martimunicoy
   - conda-forge
 
 dependencies:
+  - python=3.8
+  - pyparsing=2.4.7
   - pele_platform
 
diff --git a/devtools/conda_envs/test_env.yaml b/devtools/conda_envs/test_env.yaml
@@ -2,7 +2,6 @@ name: peleplatform_env
 
 channels:
   - nostrumbiodiscovery
-  - martimunicoy
   - conda-forge
 
 dependencies:
@@ -24,7 +23,7 @@ dependencies:
   - pandas==1.2.3
   - frag_pele==3.1.1
   - pppele==1.0.8
-  - peleffy==1.3.3
+  - peleffy==1.3.4
   - hdbscan==0.8.27
   - mdtraj==1.9.5
-
+  - pyparsing==2.4.7
diff --git a/devtools/conda_recipe/meta.yaml b/devtools/conda_recipe/meta.yaml
@@ -41,11 +41,12 @@ requirements:
     - rdkit
     - frag_pele==3.1.1
     - pppele==1.0.8
-    - peleffy==1.3.3
+    - peleffy==1.3.4
     #- drug_learning not ready yet
     - hdbscan==0.8.27
     - mdtraj==1.9.5
     - seaborn
+    - pyparsing==2.4.7
 
 test:
   imports:

diff --git a/docs/_sources/changelog/index.rst.txt b/docs/_sources/changelog/index.rst.txt
diff --git a/docs/_sources/cheatsheet/frag/index.rst.txt b/docs/_sources/cheatsheet/frag/index.rst.txt
diff --git a/docs/_sources/cheatsheet/index.rst.txt b/docs/_sources/cheatsheet/index.rst.txt